2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide

C23H23ClN6O4 — CID 142582897

IUPAC2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide
SMILESNC(=O)c1ccc(C(=O)c2cc(Cl)ccc2O)cc1.Nc1nccc(C(=O)NC2CCNC2)n1
InChIInChI=1S/C14H10ClNO3.C9H13N5O/c15-10-5-6-12(17)11(7-10)13(18)8-1-3-9(4-2-8)14(16)19;10-9-12-4-2-7(14-9)8(15)13-6-1-3-11-5-6/h1-7,17H,(H2,16,19);2,4,6,11H,1,3,5H2,(H,13,15)(H2,10,12,14)
InChIKeyGUNAQHOWJIKUDC-UHFFFAOYSA-N
MW482.93 g/mol
LogP1.53
Rot. Bonds5

About 2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide

2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide (PubChem CID 142582897) has the molecular formula C23H23ClN6O4 and a molecular weight of 482.93 g/mol. Its IUPAC name is 2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide.

Molecular Properties

Compound Name2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide
PubChem CID142582897
Molecular FormulaC23H23ClN6O4
Molecular Weight482.93 g/mol
Exact Mass482.15
IUPAC Name2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide
SMILESNC(=O)c1ccc(C(=O)c2cc(Cl)ccc2O)cc1.Nc1nccc(C(=O)NC2CCNC2)n1
InChIInChI=1S/C14H10ClNO3.C9H13N5O/c15-10-5-6-12(17)11(7-10)13(18)8-1-3-9(4-2-8)14(16)19;10-9-12-4-2-7(14-9)8(15)13-6-1-3-11-5-6/h1-7,17H,(H2,16,19);2,4,6,11H,1,3,5H2,(H,13,15)(H2,10,12,14)
InChIKeyGUNAQHOWJIKUDC-UHFFFAOYSA-N
XLogP1.53
TPSA173.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide
CID 142582873
5-chloro-2-hydroxy-N-pyrrolidin-3-ylbenzamide
CID 62379160
4-chloro-2-hydroxy-N-pyrrolidin-3-ylbenzamide
CID 62378983
2,5-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689600
4-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79685775
3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 107728777
3-chloro-4-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 82878959
3-N-[(3R)-pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 79688346
4-chloro-2-hydroxy-N-piperidin-4-ylbenzamide
CID 43345705
3-N-[(3S)-pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 79689469
2-hydroxy-5-iodo-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 107732166
2,5-dichloro-N-piperidin-4-ylbenzamide
CID 43345741

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide?
The IUPAC name of 2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide (CID 142582897) is 2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide.
What is the SMILES notation for 2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide?
The canonical SMILES for 2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide is NC(=O)c1ccc(C(=O)c2cc(Cl)ccc2O)cc1.Nc1nccc(C(=O)NC2CCNC2)n1.
What is the InChIKey of 2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide?
The InChIKey is GUNAQHOWJIKUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3.C9H13N5O/c15-10-5-6-12(17)11(7-10)13(18)8-1-3-9(4-2-8)14(16)19;10-9-12-4-2-7(14-9)8(15)13-6-1-3-11-5-6/h1-7,17H,(H2,16,19);2,4,6,11H,1,3,5H2,(H,13,15)(H2,10,12,14).
What are the key properties of 2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide?
2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide has a molecular weight of 482.93 g/mol, XLogP of 1.53, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-pyrrolidin-3-ylpyrimidine-4-carboxamide;4-(5-chloro-2-hydroxybenzoyl)benzamide is sourced from PubChem (CID 142582897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).