6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid

C16H13N3O2S — CID 18799746

IUPAC6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid
SMILESNc1cc(C(=O)O)nc(SCc2ccc3ccccc3c2)n1
InChIInChI=1S/C16H13N3O2S/c17-14-8-13(15(20)21)18-16(19-14)22-9-10-5-6-11-3-1-2-4-12(11)7-10/h1-8H,9H2,(H,20,21)(H2,17,18,19)
InChIKeyDLGRNHXXDGCPPF-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.20
Rot. Bonds4

About 6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid

6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid (PubChem CID 18799746) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid
PubChem CID18799746
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid
SMILESNc1cc(C(=O)O)nc(SCc2ccc3ccccc3c2)n1
InChIInChI=1S/C16H13N3O2S/c17-14-8-13(15(20)21)18-16(19-14)22-9-10-5-6-11-3-1-2-4-12(11)7-10/h1-8H,9H2,(H,20,21)(H2,17,18,19)
InChIKeyDLGRNHXXDGCPPF-UHFFFAOYSA-N
XLogP3.20
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid
CID 107555108
5-fluoro-6-methylsulfanyl-2-(naphthalen-2-ylmethylsulfanyl)pyrimidin-4-amine
CID 23294048
4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-N-phenylbenzamide
CID 7570194
3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908900
4-(naphthalen-2-ylmethylsulfanyl)phenol
CID 175432279
5-(methylcarbamoylamino)-3-(naphthalen-2-ylmethylsulfanyl)-1,2-thiazole-4-carboxylic acid
CID 141014741
2-amino-4-(phenylsulfanylmethyl)benzoic acid
CID 142690990
5-ethyl-3-(naphthalen-2-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 91686966
2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid
CID 114198323
2-naphthalen-2-ylacetic acid;hydrate
CID 141284527
CID 173442082
CID 173442082
3-(naphthalen-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 91686963

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid (CID 18799746) is 6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid is Nc1cc(C(=O)O)nc(SCc2ccc3ccccc3c2)n1.
What is the InChIKey of 6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid?
The InChIKey is DLGRNHXXDGCPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c17-14-8-13(15(20)21)18-16(19-14)22-9-10-5-6-11-3-1-2-4-12(11)7-10/h1-8H,9H2,(H,20,21)(H2,17,18,19).
What are the key properties of 6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid?
6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid has a molecular weight of 311.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 18799746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).