(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide

C18H18N4O2S — CID 135765833

IUPAC(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide
SMILESCC[C@@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C18H18N4O2S/c1-2-14(25-18-21-15(19)10-16(23)22-18)17(24)20-13-8-7-11-5-3-4-6-12(11)9-13/h3-10,14H,2H2,1H3,(H,20,24)(H3,19,21,22,23)/t14-/m1/s1
InChIKeyVHGVGNVBJXHFAE-CQSZACIVSA-N
MW354.44 g/mol
LogP3.01
Rot. Bonds5

About (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide

(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide (PubChem CID 135765833) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide
PubChem CID135765833
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide
SMILESCC[C@@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C18H18N4O2S/c1-2-14(25-18-21-15(19)10-16(23)22-18)17(24)20-13-8-7-11-5-3-4-6-12(11)9-13/h3-10,14H,2H2,1H3,(H,20,24)(H3,19,21,22,23)/t14-/m1/s1
InChIKeyVHGVGNVBJXHFAE-CQSZACIVSA-N
XLogP3.01
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide with MolForge

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Related Compounds

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)butanamide
CID 136686029
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide
CID 135715589
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 135422813
N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684758
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide
CID 136684561
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 135552316
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 135511540
ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate
CID 136685817
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135811683
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 135420393
N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686702
N-(3-acetylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136687468

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide?
The IUPAC name of (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide (CID 135765833) is (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide?
The canonical SMILES for (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide is CC[C@@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide?
The InChIKey is VHGVGNVBJXHFAE-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-2-14(25-18-21-15(19)10-16(23)22-18)17(24)20-13-8-7-11-5-3-4-6-12(11)9-13/h3-10,14H,2H2,1H3,(H,20,24)(H3,19,21,22,23)/t14-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide?
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide has a molecular weight of 354.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide is sourced from PubChem (CID 135765833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).