N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide

C20H18ClN5O3S — CID 135705723

IUPACN-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
SMILESNc1nc(SCC(=O)NCc2ccccc2Cl)[nH]c(=O)c1NC(=O)c1ccccc1
InChIInChI=1S/C20H18ClN5O3S/c21-14-9-5-4-8-13(14)10-23-15(27)11-30-20-25-17(22)16(19(29)26-20)24-18(28)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,23,27)(H,24,28)(H3,22,25,26,29)
InChIKeyFYPZBEGKASMRSH-UHFFFAOYSA-N
MW443.92 g/mol
LogP2.67
Rot. Bonds7

About N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide

N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide (PubChem CID 135705723) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
PubChem CID135705723
Molecular FormulaC20H18ClN5O3S
Molecular Weight443.92 g/mol
Exact Mass443.08
IUPAC NameN-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
SMILESNc1nc(SCC(=O)NCc2ccccc2Cl)[nH]c(=O)c1NC(=O)c1ccccc1
InChIInChI=1S/C20H18ClN5O3S/c21-14-9-5-4-8-13(14)10-23-15(27)11-30-20-25-17(22)16(19(29)26-20)24-18(28)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,23,27)(H,24,28)(H3,22,25,26,29)
InChIKeyFYPZBEGKASMRSH-UHFFFAOYSA-N
XLogP2.67
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 2380034
2,4-dichloro-N-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 2380036
N-(4-amino-2-((2-((4-fluorobenzyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-chlorobenzamide
CID 135521506
2-chloro-N-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-oxopropyl]benzamide
CID 2482646
4-chloro-N-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-1-methyl-2-oxoethyl]benzamide
CID 3245252
N-(4-amino-2-((2-(benzylamino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135521480
N-(4-amino-6-oxo-2-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135700670
4-chloro-N-{1-[(4,5-dihydro-1,3-thiazol-2-ylamino)carbonyl]-2-methylpropyl}benzamide (non-preferred name)
CID 2936573
2-chloro-N-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 4297303
N-[1-[(1-benzylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 24818289
N-(4-amino-2-((2-(isopropylamino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135521539
N-[6-amino-2-[[2-(4-methyl-1-piperidinyl)-2-oxoethyl]thio]-4-oxo-1H-pyrimidin-5-yl]benzamide
CID 135831373

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide?
The IUPAC name of N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide (CID 135705723) is N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide?
The canonical SMILES for N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide is Nc1nc(SCC(=O)NCc2ccccc2Cl)[nH]c(=O)c1NC(=O)c1ccccc1.
What is the InChIKey of N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide?
The InChIKey is FYPZBEGKASMRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c21-14-9-5-4-8-13(14)10-23-15(27)11-30-20-25-17(22)16(19(29)26-20)24-18(28)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,23,27)(H,24,28)(H3,22,25,26,29).
What are the key properties of N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide?
N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide has a molecular weight of 443.92 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide is sourced from PubChem (CID 135705723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).