2-[4-amino-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazin-2-yl]phenol

C16H16N6OS — CID 977846

IUPAC2-[4-amino-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazin-2-yl]phenol
SMILESCc1cc(C)nc(SCc2nc(N)nc(-c3ccccc3O)n2)n1
InChIInChI=1S/C16H16N6OS/c1-9-7-10(2)19-16(18-9)24-8-13-20-14(22-15(17)21-13)11-5-3-4-6-12(11)23/h3-7,23H,8H2,1-2H3,(H2,17,20,21,22)
InChIKeyXSYLGJWVMQLGMR-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.53
Rot. Bonds4

About 2-[4-amino-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazin-2-yl]phenol

2-[4-amino-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazin-2-yl]phenol (PubChem CID 977846) has the molecular formula C16H16N6OS and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[4-amino-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-amino-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazin-2-yl]phenol
PubChem CID977846
Molecular FormulaC16H16N6OS
Molecular Weight340.41 g/mol
Exact Mass340.11
IUPAC Name2-[4-amino-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazin-2-yl]phenol
SMILESCc1cc(C)nc(SCc2nc(N)nc(-c3ccccc3O)n2)n1
InChIInChI=1S/C16H16N6OS/c1-9-7-10(2)19-16(18-9)24-8-13-20-14(22-15(17)21-13)11-5-3-4-6-12(11)23/h3-7,23H,8H2,1-2H3,(H2,17,20,21,22)
InChIKeyXSYLGJWVMQLGMR-UHFFFAOYSA-N
XLogP2.53
TPSA110.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-Amino-6-phenylpyrimidin-4-yl)phenol
CID 359838
2-[4-(4-Fluoro-phenylamino)-6-methyl-pyrimidin-2-yl]-phenol
CID 719248
2-[4-(2-Fluoro-phenylamino)-6-methyl-pyrimidin-2-yl]-phenol
CID 719253
(6Z)-6-[4-(3-aminopropylamino)-6-methyl-1H-pyrimidin-2-ylidene]cyclohexa-2,4-dien-1-one
CID 659579
2-(4-(Azepan-1-yl)-6-methylpyrimidin-2-yl)phenol
CID 659849
(6Z)-6-[4-(3-fluoroanilino)-6-methyl-1H-pyrimidin-2-ylidene]cyclohexa-2,4-dien-1-one
CID 659872
2-{4-Methyl-6-[(4-methylphenyl)amino]pyrimidin-2-yl}phenol
CID 719267
2-(4-Anilino-6-methyl-2-pyrimidinyl)phenol
CID 867879
2-(4-(Cyclohexylamino)-6-methylpyrimidin-2-yl)phenol
CID 921204
2-(4-Methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl)phenol
CID 947317
2-(4-((3,4-Difluorophenyl)amino)-6-methylpyrimidin-2-yl)phenol
CID 719249
2-(4-(4-Ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl)phenol
CID 747896

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazin-2-yl]phenol?
The IUPAC name of 2-[4-amino-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazin-2-yl]phenol (CID 977846) is 2-[4-amino-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazin-2-yl]phenol.
What is the SMILES notation for 2-[4-amino-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazin-2-yl]phenol?
The canonical SMILES for 2-[4-amino-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazin-2-yl]phenol is Cc1cc(C)nc(SCc2nc(N)nc(-c3ccccc3O)n2)n1.
What is the InChIKey of 2-[4-amino-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazin-2-yl]phenol?
The InChIKey is XSYLGJWVMQLGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6OS/c1-9-7-10(2)19-16(18-9)24-8-13-20-14(22-15(17)21-13)11-5-3-4-6-12(11)23/h3-7,23H,8H2,1-2H3,(H2,17,20,21,22).
What are the key properties of 2-[4-amino-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazin-2-yl]phenol?
2-[4-amino-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazin-2-yl]phenol has a molecular weight of 340.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 977846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).