N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide

C20H18ClN7O2 — CID 90417805

IUPACN-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide
SMILESO=C1CN(c2ncc(C(=O)Nc3ccncc3Nc3ccc(Cl)cc3)cn2)CCN1
InChIInChI=1S/C20H18ClN7O2/c21-14-1-3-15(4-2-14)26-17-11-22-6-5-16(17)27-19(30)13-9-24-20(25-10-13)28-8-7-23-18(29)12-28/h1-6,9-11,26H,7-8,12H2,(H,23,29)(H,22,27,30)
InChIKeyTUCWQXQZOGMDFD-UHFFFAOYSA-N
MW423.86 g/mol
LogP2.46
Rot. Bonds5

About N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide

N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 90417805) has the molecular formula C20H18ClN7O2 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide
PubChem CID90417805
Molecular FormulaC20H18ClN7O2
Molecular Weight423.86 g/mol
Exact Mass423.12
IUPAC NameN-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide
SMILESO=C1CN(c2ncc(C(=O)Nc3ccncc3Nc3ccc(Cl)cc3)cn2)CCN1
InChIInChI=1S/C20H18ClN7O2/c21-14-1-3-15(4-2-14)26-17-11-22-6-5-16(17)27-19(30)13-9-24-20(25-10-13)28-8-7-23-18(29)12-28/h1-6,9-11,26H,7-8,12H2,(H,23,29)(H,22,27,30)
InChIKeyTUCWQXQZOGMDFD-UHFFFAOYSA-N
XLogP2.46
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide (CID 90417805) is N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide is O=C1CN(c2ncc(C(=O)Nc3ccncc3Nc3ccc(Cl)cc3)cn2)CCN1.
What is the InChIKey of N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is TUCWQXQZOGMDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O2/c21-14-1-3-15(4-2-14)26-17-11-22-6-5-16(17)27-19(30)13-9-24-20(25-10-13)28-8-7-23-18(29)12-28/h1-6,9-11,26H,7-8,12H2,(H,23,29)(H,22,27,30).
What are the key properties of N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide?
N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 423.86 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloroanilino)-4-pyridinyl]-2-(3-oxopiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 90417805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).