N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide

C17H22N5O2S+ — CID 135714753

IUPACN-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide
SMILESNc1nc(SCC[NH+]2CCCC2)[nH]c(=O)c1NC(=O)c1ccccc1
InChIInChI=1S/C17H21N5O2S/c18-14-13(19-15(23)12-6-2-1-3-7-12)16(24)21-17(20-14)25-11-10-22-8-4-5-9-22/h1-3,6-7H,4-5,8-11H2,(H,19,23)(H3,18,20,21,24)/p+1
InChIKeyOQZIVEOSHDUWCR-UHFFFAOYSA-O
MW360.46 g/mol
LogP0.38
Rot. Bonds6

About N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide

N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide (PubChem CID 135714753) has the molecular formula C17H22N5O2S+ and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide
PubChem CID135714753
Molecular FormulaC17H22N5O2S+
Molecular Weight360.46 g/mol
Exact Mass360.15
IUPAC NameN-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide
SMILESNc1nc(SCC[NH+]2CCCC2)[nH]c(=O)c1NC(=O)c1ccccc1
InChIInChI=1S/C17H21N5O2S/c18-14-13(19-15(23)12-6-2-1-3-7-12)16(24)21-17(20-14)25-11-10-22-8-4-5-9-22/h1-3,6-7H,4-5,8-11H2,(H,19,23)(H3,18,20,21,24)/p+1
InChIKeyOQZIVEOSHDUWCR-UHFFFAOYSA-O
XLogP0.38
TPSA105.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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-morpholin-4-ium-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-ethoxybenzamide
CID 135700990
2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714784
N-[4-amino-2-(2-anilino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714738
N-[4-amino-2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714765
N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714745
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770
benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714780
N-(4-amino-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714808
N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 135705908
N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135705711

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide?
The IUPAC name of N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide (CID 135714753) is N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide is Nc1nc(SCC[NH+]2CCCC2)[nH]c(=O)c1NC(=O)c1ccccc1.
What is the InChIKey of N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide?
The InChIKey is OQZIVEOSHDUWCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N5O2S/c18-14-13(19-15(23)12-6-2-1-3-7-12)16(24)21-17(20-14)25-11-10-22-8-4-5-9-22/h1-3,6-7H,4-5,8-11H2,(H,19,23)(H3,18,20,21,24)/p+1.
What are the key properties of N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide?
N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide has a molecular weight of 360.46 g/mol, XLogP of 0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide is sourced from PubChem (CID 135714753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).