2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol

C29H47N5O8 — CID 145227897

IUPAC2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol
SMILESC=O.CCCCCC(C(=O)NCNC(=O)c1ccnc(-c2ccc(C)c(OCC)c2)n1)C(CC)N(O)C=O.CO.CO
InChIInChI=1S/C26H37N5O5.2CH4O.CH2O/c1-5-8-9-10-20(22(6-2)31(35)17-32)25(33)28-16-29-26(34)21-13-14-27-24(30-21)19-12-11-18(4)23(15-19)36-7-3;3*1-2/h11-15,17,20,22,35H,5-10,16H2,1-4H3,(H,28,33)(H,29,34);2*2H,1H3;1H2
InChIKeyUMQSFKHQZGOZCH-UHFFFAOYSA-N
MW593.72 g/mol
LogP2.51
Rot. Bonds15

About 2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol

2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol (PubChem CID 145227897) has the molecular formula C29H47N5O8 and a molecular weight of 593.72 g/mol. Its IUPAC name is 2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol.

Molecular Properties

Compound Name2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol
PubChem CID145227897
Molecular FormulaC29H47N5O8
Molecular Weight593.72 g/mol
Exact Mass593.34
IUPAC Name2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol
SMILESC=O.CCCCCC(C(=O)NCNC(=O)c1ccnc(-c2ccc(C)c(OCC)c2)n1)C(CC)N(O)C=O.CO.CO
InChIInChI=1S/C26H37N5O5.2CH4O.CH2O/c1-5-8-9-10-20(22(6-2)31(35)17-32)25(33)28-16-29-26(34)21-13-14-27-24(30-21)19-12-11-18(4)23(15-19)36-7-3;3*1-2/h11-15,17,20,22,35H,5-10,16H2,1-4H3,(H,28,33)(H,29,34);2*2H,1H3;1H2
InChIKeyUMQSFKHQZGOZCH-UHFFFAOYSA-N
XLogP2.51
TPSA191.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.72
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-4-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid
CID 154505329
4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid
CID 145227680
4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid
CID 145227837
2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
CID 118225987
methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate
CID 122699110
[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid
CID 145227922
(2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride
CID 155556559
3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118230906
2-[[4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid
CID 145227708
[[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium
CID 146444720
2-[[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 123520750
2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid
CID 123988645

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol?
The IUPAC name of 2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol (CID 145227897) is 2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol.
What is the SMILES notation for 2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol?
The canonical SMILES for 2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol is C=O.CCCCCC(C(=O)NCNC(=O)c1ccnc(-c2ccc(C)c(OCC)c2)n1)C(CC)N(O)C=O.CO.CO.
What is the InChIKey of 2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol?
The InChIKey is UMQSFKHQZGOZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O5.2CH4O.CH2O/c1-5-8-9-10-20(22(6-2)31(35)17-32)25(33)28-16-29-26(34)21-13-14-27-24(30-21)19-12-11-18(4)23(15-19)36-7-3;3*1-2/h11-15,17,20,22,35H,5-10,16H2,1-4H3,(H,28,33)(H,29,34);2*2H,1H3;1H2.
What are the key properties of 2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol?
2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol has a molecular weight of 593.72 g/mol, XLogP of 2.51, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol is sourced from PubChem (CID 145227897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).