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

C20H19N5O3S — CID 135714745

IUPACN-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
SMILESNc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccccc1
InChIInChI=1S/C20H19N5O3S/c21-17-16(23-18(27)14-9-5-2-6-10-14)19(28)25-20(24-17)29-12-15(26)22-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,22,26)(H,23,27)(H3,21,24,25,28)
InChIKeyZPCNSLZJGHYNSA-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.01
Rot. Bonds7

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

N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide (PubChem CID 135714745) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
PubChem CID135714745
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC NameN-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
SMILESNc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccccc1
InChIInChI=1S/C20H19N5O3S/c21-17-16(23-18(27)14-9-5-2-6-10-14)19(28)25-20(24-17)29-12-15(26)22-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,22,26)(H,23,27)(H3,21,24,25,28)
InChIKeyZPCNSLZJGHYNSA-UHFFFAOYSA-N
XLogP2.01
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135705711
N-[4-amino-2-(2-anilino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714738
2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714784
benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714780
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770
N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705758
N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 135705908
N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714732
N-[4-amino-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714725
N-[4-amino-2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714765
N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135700816
N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide
CID 135714753

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide?
The IUPAC name of N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide (CID 135714745) is N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide?
The canonical SMILES for N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide is Nc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccccc1.
What is the InChIKey of N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide?
The InChIKey is ZPCNSLZJGHYNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c21-17-16(23-18(27)14-9-5-2-6-10-14)19(28)25-20(24-17)29-12-15(26)22-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,22,26)(H,23,27)(H3,21,24,25,28).
What are the key properties of N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide?
N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide has a molecular weight of 409.47 g/mol, XLogP of 2.01, 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-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide is sourced from PubChem (CID 135714745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).