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

C17H20FN5O3S — CID 135700678

IUPACN-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESCCN(CC)C(=O)CSc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C17H20FN5O3S/c1-3-23(4-2)12(24)9-27-17-21-14(19)13(16(26)22-17)20-15(25)10-7-5-6-8-11(10)18/h5-8H,3-4,9H2,1-2H3,(H,20,25)(H3,19,21,22,26)
InChIKeyATMVOFFBUKFXGM-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.70
Rot. Bonds7

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

N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 135700678) has the molecular formula C17H20FN5O3S and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID135700678
Molecular FormulaC17H20FN5O3S
Molecular Weight393.44 g/mol
Exact Mass393.13
IUPAC NameN-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESCCN(CC)C(=O)CSc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C17H20FN5O3S/c1-3-23(4-2)12(24)9-27-17-21-14(19)13(16(26)22-17)20-15(25)10-7-5-6-8-11(10)18/h5-8H,3-4,9H2,1-2H3,(H,20,25)(H3,19,21,22,26)
InChIKeyATMVOFFBUKFXGM-UHFFFAOYSA-N
XLogP1.70
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135714830
2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700710
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-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700688
ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
CID 135700707
N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700725
N-[4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700691
N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700695
N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700680
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
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770
N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705812

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (CID 135700678) is N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is CCN(CC)C(=O)CSc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1.
What is the InChIKey of N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is ATMVOFFBUKFXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3S/c1-3-23(4-2)12(24)9-27-17-21-14(19)13(16(26)22-17)20-15(25)10-7-5-6-8-11(10)18/h5-8H,3-4,9H2,1-2H3,(H,20,25)(H3,19,21,22,26).
What are the key properties of N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 393.44 g/mol, XLogP of 1.70, 7 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-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 135700678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).