6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide

C17H20ClN5O — CID 138019799

IUPAC6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCCC(CNc3ccc(Cl)cc3)C2)ncn1
InChIInChI=1S/C17H20ClN5O/c18-13-3-5-14(6-4-13)20-9-12-2-1-7-23(10-12)16-8-15(17(19)24)21-11-22-16/h3-6,8,11-12,20H,1-2,7,9-10H2,(H2,19,24)
InChIKeyGHWRGRRBWVFVMJ-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.56
Rot. Bonds5

About 6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide

6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 138019799) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID138019799
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCCC(CNc3ccc(Cl)cc3)C2)ncn1
InChIInChI=1S/C17H20ClN5O/c18-13-3-5-14(6-4-13)20-9-12-2-1-7-23(10-12)16-8-15(17(19)24)21-11-22-16/h3-6,8,11-12,20H,1-2,7,9-10H2,(H2,19,24)
InChIKeyGHWRGRRBWVFVMJ-UHFFFAOYSA-N
XLogP2.56
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95103026
N-(3,4-difluorophenyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109355141
[1-[6-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133299161
1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 158841038
N-(4-acetamidophenyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109355094
3-[(4-chloroanilino)methyl]-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 138027897
(4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 95564096
2-[[1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]methylamino]acetic acid
CID 106814254
4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]pyridine-2-carboxamide
CID 63241227
ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352825
N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109355075
1-[[1-(7-chloroquinazolin-4-yl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea
CID 86882662

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide (CID 138019799) is 6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide is NC(=O)c1cc(N2CCCC(CNc3ccc(Cl)cc3)C2)ncn1.
What is the InChIKey of 6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is GHWRGRRBWVFVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c18-13-3-5-14(6-4-13)20-9-12-2-1-7-23(10-12)16-8-15(17(19)24)21-11-22-16/h3-6,8,11-12,20H,1-2,7,9-10H2,(H2,19,24).
What are the key properties of 6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide?
6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 345.83 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-chloroanilino)methyl]piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 138019799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).