N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide

C23H23ClN8O4 — CID 58893671

IUPACN-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide
SMILESCN(C)C(=O)C(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)c1ccc(-c2cnc(N)nc2)cc1
InChIInChI=1S/C23H23ClN8O4/c1-32(2)22(36)17(12-27-20(34)21(35)31-18-8-7-16(24)11-26-18)30-19(33)14-5-3-13(4-6-14)15-9-28-23(25)29-10-15/h3-11,17H,12H2,1-2H3,(H,27,34)(H,30,33)(H2,25,28,29)(H,26,31,35)
InChIKeyBIYRPLVCFKOMGW-UHFFFAOYSA-N
MW510.94 g/mol
LogP0.72
Rot. Bonds7

About N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide

N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide (PubChem CID 58893671) has the molecular formula C23H23ClN8O4 and a molecular weight of 510.94 g/mol. Its IUPAC name is N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide.

Molecular Properties

Compound NameN-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide
PubChem CID58893671
Molecular FormulaC23H23ClN8O4
Molecular Weight510.94 g/mol
Exact Mass510.15
IUPAC NameN-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide
SMILESCN(C)C(=O)C(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)c1ccc(-c2cnc(N)nc2)cc1
InChIInChI=1S/C23H23ClN8O4/c1-32(2)22(36)17(12-27-20(34)21(35)31-18-8-7-16(24)11-26-18)30-19(33)14-5-3-13(4-6-14)15-9-28-23(25)29-10-15/h3-11,17H,12H2,1-2H3,(H,27,34)(H,30,33)(H2,25,28,29)(H,26,31,35)
InChIKeyBIYRPLVCFKOMGW-UHFFFAOYSA-N
XLogP0.72
TPSA172.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.94
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide?
The IUPAC name of N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide (CID 58893671) is N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide.
What is the SMILES notation for N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide?
The canonical SMILES for N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide is CN(C)C(=O)C(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)c1ccc(-c2cnc(N)nc2)cc1.
What is the InChIKey of N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide?
The InChIKey is BIYRPLVCFKOMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN8O4/c1-32(2)22(36)17(12-27-20(34)21(35)31-18-8-7-16(24)11-26-18)30-19(33)14-5-3-13(4-6-14)15-9-28-23(25)29-10-15/h3-11,17H,12H2,1-2H3,(H,27,34)(H,30,33)(H2,25,28,29)(H,26,31,35).
What are the key properties of N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide?
N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide has a molecular weight of 510.94 g/mol, XLogP of 0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(2-aminopyrimidin-5-yl)benzoyl]amino]-3-(dimethylamino)-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide is sourced from PubChem (CID 58893671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).