N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide

C17H14FN5O2S — CID 135700695

IUPACN-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESNc1nc(SCc2ccccn2)[nH]c(=O)c1NC(=O)c1ccccc1F
InChIInChI=1S/C17H14FN5O2S/c18-12-7-2-1-6-11(12)15(24)21-13-14(19)22-17(23-16(13)25)26-9-10-5-3-4-8-20-10/h1-8H,9H2,(H,21,24)(H3,19,22,23,25)
InChIKeyXUDVCXAZMSZMKE-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.43
Rot. Bonds5

About N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide

N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 135700695) has the molecular formula C17H14FN5O2S and a molecular weight of 371.40 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID135700695
Molecular FormulaC17H14FN5O2S
Molecular Weight371.40 g/mol
Exact Mass371.09
IUPAC NameN-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESNc1nc(SCc2ccccn2)[nH]c(=O)c1NC(=O)c1ccccc1F
InChIInChI=1S/C17H14FN5O2S/c18-12-7-2-1-6-11(12)15(24)21-13-14(19)22-17(23-16(13)25)26-9-10-5-3-4-8-20-10/h1-8H,9H2,(H,21,24)(H3,19,22,23,25)
InChIKeyXUDVCXAZMSZMKE-UHFFFAOYSA-N
XLogP2.43
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700725
2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700710
N-[4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700691
N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700688
N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700678
N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700673
N-[4-amino-2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714765
N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700680
ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
CID 135700707
N-[4-amino-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135705777
N-[4-amino-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135886571
N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507696

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide (CID 135700695) is N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide is Nc1nc(SCc2ccccn2)[nH]c(=O)c1NC(=O)c1ccccc1F.
What is the InChIKey of N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is XUDVCXAZMSZMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2S/c18-12-7-2-1-6-11(12)15(24)21-13-14(19)22-17(23-16(13)25)26-9-10-5-3-4-8-20-10/h1-8H,9H2,(H,21,24)(H3,19,22,23,25).
What are the key properties of N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide?
N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 371.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 135700695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).