[4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol

C14H18N4OS — CID 146590139

IUPAC[4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol
SMILESCN(C)c1nc(CN)cc(Oc2ccc(CS)cc2)n1
InChIInChI=1S/C14H18N4OS/c1-18(2)14-16-11(8-15)7-13(17-14)19-12-5-3-10(9-20)4-6-12/h3-7,20H,8-9,15H2,1-2H3
InChIKeyJIFNNIBIIUUNGX-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.22
Rot. Bonds5

About [4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol

[4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol (PubChem CID 146590139) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is [4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol.

Molecular Properties

Compound Name[4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol
PubChem CID146590139
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name[4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol
SMILESCN(C)c1nc(CN)cc(Oc2ccc(CS)cc2)n1
InChIInChI=1S/C14H18N4OS/c1-18(2)14-16-11(8-15)7-13(17-14)19-12-5-3-10(9-20)4-6-12/h3-7,20H,8-9,15H2,1-2H3
InChIKeyJIFNNIBIIUUNGX-UHFFFAOYSA-N
XLogP2.22
TPSA64.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 134598594
[4-[2-(methylamino)-6-[(pyrimidin-2-ylamino)methyl]pyrimidin-4-yl]oxyphenyl]methanethiol
CID 146590158
4-(aminomethyl)-N,N-dimethyl-6-(4-propan-2-yloxyphenyl)pyrimidin-2-amine;hydrochloride
CID 82022788
[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol
CID 144849089
O-[4-(sulfanylmethyl)phenyl]hydroxylamine
CID 166810854
4-(aminomethyl)-N-[(4-methoxyphenyl)methyl]-N,6-dimethylpyrimidin-2-amine
CID 107541718
N-[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
CID 134586875
2-[4-(aminomethyl)phenoxy]-6-methylpyridine-4-carboxamide
CID 106485641
[4-(6-ethoxy-2-methylpyrimidin-4-yl)oxyphenyl]methanamine
CID 106485715
ethane;(4-methoxyphenyl)methanethiol
CID 143963839
6-[[4-(aminomethyl)phenoxy]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 106484746
(6-methoxynaphthalen-2-yl)methanethiol
CID 79884829

Frequently Asked Questions

What is the IUPAC name of [4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol?
The IUPAC name of [4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol (CID 146590139) is [4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol.
What is the SMILES notation for [4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol?
The canonical SMILES for [4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol is CN(C)c1nc(CN)cc(Oc2ccc(CS)cc2)n1.
What is the InChIKey of [4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol?
The InChIKey is JIFNNIBIIUUNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-18(2)14-16-11(8-15)7-13(17-14)19-12-5-3-10(9-20)4-6-12/h3-7,20H,8-9,15H2,1-2H3.
What are the key properties of [4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol?
[4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol has a molecular weight of 290.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(aminomethyl)-2-(dimethylamino)pyrimidin-4-yl]oxyphenyl]methanethiol is sourced from PubChem (CID 146590139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).