methyl 2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate

C20H28N4O2 — CID 42613072

IUPACmethyl 2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1cccc(CC(=O)OC)c1
InChIInChI=1S/C20H28N4O2/c1-4-5-6-10-22-19-17(14(2)23-20(21)24-19)12-15-8-7-9-16(11-15)13-18(25)26-3/h7-9,11H,4-6,10,12-13H2,1-3H3,(H3,21,22,23,24)
InChIKeyNESHMLZUUOVDJG-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.28
Rot. Bonds9

About methyl 2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate

methyl 2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (PubChem CID 42613072) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is methyl 2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
PubChem CID42613072
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Namemethyl 2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1cccc(CC(=O)OC)c1
InChIInChI=1S/C20H28N4O2/c1-4-5-6-10-22-19-17(14(2)23-20(21)24-19)12-15-8-7-9-16(11-15)13-18(25)26-3/h7-9,11H,4-6,10,12-13H2,1-3H3,(H3,21,22,23,24)
InChIKeyNESHMLZUUOVDJG-UHFFFAOYSA-N
XLogP3.28
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,6-Diamino-5-phenyl-pyrimidin-4-yl)-butyric acid methyl ester
CID 10266000
2-{3-[6-(2,2-Difluoro-2-phenyl-ethylamino)-2-methoxy-pyrimidin-4-yl]-phenyl}-2-methyl-propionic acid
CID 53321679
4-(Dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
CID 49779995
Acetic acid 3-(2,6-diamino-5-phenyl-pyrimidin-4-yl)-propyl ester
CID 11369668
4-[[[4-(3-Methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724391
4-[[[4-(Benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724775
4-[[(4-Anilino-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 118724776
2-(4-(5-Allyl-6-methyl-2-m-tolylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54584101
4-[[(4-Methyl-6-phenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 118724375
4-[[[4-Methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724382
4-[[[4-(Cyclohexylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724777
methyl 4-[2-[[N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]ethyl]benzoate
CID 3013245

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (CID 42613072) is methyl 2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1Cc1cccc(CC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The InChIKey is NESHMLZUUOVDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-4-5-6-10-22-19-17(14(2)23-20(21)24-19)12-15-8-7-9-16(11-15)13-18(25)26-3/h7-9,11H,4-6,10,12-13H2,1-3H3,(H3,21,22,23,24).
What are the key properties of methyl 2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
methyl 2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate has a molecular weight of 356.47 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is sourced from PubChem (CID 42613072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).