[4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol

C17H18N6OS — CID 146590158

IUPAC[4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol
SMILESCNc1nc(CNc2ncccn2)cc(Oc2ccc(CS)cc2)n1
InChIInChI=1S/C17H18N6OS/c1-18-16-22-13(10-21-17-19-7-2-8-20-17)9-15(23-16)24-14-5-3-12(11-25)4-6-14/h2-9,25H,10-11H2,1H3,(H,18,22,23)(H,19,20,21)
InChIKeyTWXGAZWAAKBEPJ-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.14
Rot. Bonds7

About [4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol

[4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol (PubChem CID 146590158) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is [4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol.

Molecular Properties

Compound Name[4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol
PubChem CID146590158
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name[4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol
SMILESCNc1nc(CNc2ncccn2)cc(Oc2ccc(CS)cc2)n1
InChIInChI=1S/C17H18N6OS/c1-18-16-22-13(10-21-17-19-7-2-8-20-17)9-15(23-16)24-14-5-3-12(11-25)4-6-14/h2-9,25H,10-11H2,1H3,(H,18,22,23)(H,19,20,21)
InChIKeyTWXGAZWAAKBEPJ-UHFFFAOYSA-N
XLogP3.14
TPSA84.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol
CID 144849089
N-[(4-pyrazin-2-yloxyphenyl)methyl]pyrimidin-2-amine
CID 86804405
[4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol
CID 146590139
4-(4-ethoxyphenoxy)-N-methylpyrimidin-2-amine
CID 80862377
N-[2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]ethyl]acetamide
CID 134586788
1-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methoxypyrimidin-4-yl]oxyphenyl]-N-methylmethanesulfonamide
CID 134586844
4-(4-fluorophenoxy)-N-methylpyrimidin-2-amine
CID 80869601
2-[4-[6-[[(5-ethylpyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]ethylcarbamic acid
CID 134586811
4-(4-bromophenoxy)-N,6-dimethylpyrimidin-2-amine
CID 80864197
4-[[(5-ethylpyrimidin-2-yl)amino]methyl]-6-[4-(3-methylsulfonylpropyl)phenoxy]pyrimidin-2-amine
CID 160542017
2-methyl-N-[(4-pyridin-2-yloxyphenyl)methyl]propan-2-amine
CID 71120055
4-[6-methyl-2-(methylamino)pyrimidin-4-yl]oxybenzamide
CID 80882151

Frequently Asked Questions

What is the IUPAC name of [4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol?
The IUPAC name of [4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol (CID 146590158) is [4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol.
What is the SMILES notation for [4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol?
The canonical SMILES for [4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol is CNc1nc(CNc2ncccn2)cc(Oc2ccc(CS)cc2)n1.
What is the InChIKey of [4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol?
The InChIKey is TWXGAZWAAKBEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c1-18-16-22-13(10-21-17-19-7-2-8-20-17)9-15(23-16)24-14-5-3-12(11-25)4-6-14/h2-9,25H,10-11H2,1H3,(H,18,22,23)(H,19,20,21).
What are the key properties of [4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol?
[4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol has a molecular weight of 354.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol is sourced from PubChem (CID 146590158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).