N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

C23H23N5O3 — CID 89198786

IUPACN-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESCc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)cc2)c(N)c1
InChIInChI=1S/C23H23N5O3/c1-15-2-7-20(19(24)10-15)31-18-5-3-16(4-6-18)11-27-22(30)23(8-9-23)28-21(29)17-12-25-14-26-13-17/h2-7,10,12-14H,8-9,11,24H2,1H3,(H,27,30)(H,28,29)
InChIKeyMQOQUFUERSCHJF-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.74
Rot. Bonds7

About N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (PubChem CID 89198786) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
PubChem CID89198786
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESCc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)cc2)c(N)c1
InChIInChI=1S/C23H23N5O3/c1-15-2-7-20(19(24)10-15)31-18-5-3-16(4-6-18)11-27-22(30)23(8-9-23)28-21(29)17-12-25-14-26-13-17/h2-7,10,12-14H,8-9,11,24H2,1H3,(H,27,30)(H,28,29)
InChIKeyMQOQUFUERSCHJF-UHFFFAOYSA-N
XLogP2.74
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[4-(2,4-dichlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25233474
N-[1-[[4-(4-carbamoylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232411
N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 58487821
methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate
CID 66792184
CID 87152874
CID 87152874
N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 71024524
N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792381
N-[1-[[4-phenoxy-3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232589
N-[1-[[4-[4-(1-hydroxyethyl)-3-methoxyphenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792559
N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide
CID 70846528
N-[1-[[4-(4-methoxy-2-methylanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 59496187
N-[1-[(2,6-dimethyl-4-phenoxyphenyl)methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232412

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (CID 89198786) is N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is Cc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)cc2)c(N)c1.
What is the InChIKey of N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The InChIKey is MQOQUFUERSCHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15-2-7-20(19(24)10-15)31-18-5-3-16(4-6-18)11-27-22(30)23(8-9-23)28-21(29)17-12-25-14-26-13-17/h2-7,10,12-14H,8-9,11,24H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 89198786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).