N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide

C19H22ClN5O3S — CID 135705826

IUPACN-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
SMILESNc1nc(SCC(=O)N2CCCCCC2)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN5O3S/c20-13-7-5-12(6-8-13)17(27)22-15-16(21)23-19(24-18(15)28)29-11-14(26)25-9-3-1-2-4-10-25/h5-8H,1-4,9-11H2,(H,22,27)(H3,21,23,24,28)
InChIKeyPKNYRMQDOUWVGZ-UHFFFAOYSA-N
MW435.94 g/mol
LogP2.75
Rot. Bonds5

About N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide

N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide (PubChem CID 135705826) has the molecular formula C19H22ClN5O3S and a molecular weight of 435.94 g/mol. Its IUPAC name is N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
PubChem CID135705826
Molecular FormulaC19H22ClN5O3S
Molecular Weight435.94 g/mol
Exact Mass435.11
IUPAC NameN-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
SMILESNc1nc(SCC(=O)N2CCCCCC2)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN5O3S/c20-13-7-5-12(6-8-13)17(27)22-15-16(21)23-19(24-18(15)28)29-11-14(26)25-9-3-1-2-4-10-25/h5-8H,1-4,9-11H2,(H,22,27)(H3,21,23,24,28)
InChIKeyPKNYRMQDOUWVGZ-UHFFFAOYSA-N
XLogP2.75
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.94
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide with MolForge

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Related Compounds

N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700912
N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700902
N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705843
N-[4-amino-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705725
N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700937
N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135705897
N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135701072
N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700917
N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700932
N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide
CID 135700742
N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650
2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714784

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide?
The IUPAC name of N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide (CID 135705826) is N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide?
The canonical SMILES for N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide is Nc1nc(SCC(=O)N2CCCCCC2)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide?
The InChIKey is PKNYRMQDOUWVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O3S/c20-13-7-5-12(6-8-13)17(27)22-15-16(21)23-19(24-18(15)28)29-11-14(26)25-9-3-1-2-4-10-25/h5-8H,1-4,9-11H2,(H,22,27)(H3,21,23,24,28).
What are the key properties of N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide?
N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide has a molecular weight of 435.94 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide is sourced from PubChem (CID 135705826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).