2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol

C12H17N5S — CID 115264438

IUPAC2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol
SMILESCN(Cc1cc[nH]c1)c1cc(NCCS)ncn1
InChIInChI=1S/C12H17N5S/c1-17(8-10-2-3-13-7-10)12-6-11(14-4-5-18)15-9-16-12/h2-3,6-7,9,13,18H,4-5,8H2,1H3,(H,14,15,16)
InChIKeyDMRIGYQRCQGYGT-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.78
Rot. Bonds6

About 2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol

2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol (PubChem CID 115264438) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol
PubChem CID115264438
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol
SMILESCN(Cc1cc[nH]c1)c1cc(NCCS)ncn1
InChIInChI=1S/C12H17N5S/c1-17(8-10-2-3-13-7-10)12-6-11(14-4-5-18)15-9-16-12/h2-3,6-7,9,13,18H,4-5,8H2,1H3,(H,14,15,16)
InChIKeyDMRIGYQRCQGYGT-UHFFFAOYSA-N
XLogP1.78
TPSA56.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidine-4-carbonitrile
CID 115143006
4-N-methyl-6-N-propyl-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 80787031
4-N-(2-amino-2-methylpropyl)-4-N-methyl-6-N-(1H-pyrrol-3-yl)pyrimidine-4,6-diamine
CID 115265936
4-N-benzyl-6-N-[2-(1H-indol-3-yl)ethyl]-4-N-methylpyrimidine-4,6-diamine
CID 112859437
4-N-benzyl-6-N-[2-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-4,6-diamine
CID 112859467
2-[[6-[cyclohexyl(methyl)amino]pyrimidin-4-yl]amino]ethanethiol
CID 115264417
6-N-ethyl-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-4,6-diamine
CID 80794827
4-N-[(2-bromophenyl)methyl]-4-N-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80794398
2-[methyl-[6-(1H-pyrrol-3-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115266173
4-N-benzyl-4-N-methyl-6-N-(2-methylphenyl)pyrimidine-4,6-diamine
CID 112859471
6-N-[3-(dimethylamino)propyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 122281911
6-N-ethyl-4-N-methyl-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-4,6-diamine
CID 80831186

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol?
The IUPAC name of 2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol (CID 115264438) is 2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol.
What is the SMILES notation for 2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol?
The canonical SMILES for 2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol is CN(Cc1cc[nH]c1)c1cc(NCCS)ncn1.
What is the InChIKey of 2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol?
The InChIKey is DMRIGYQRCQGYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-17(8-10-2-3-13-7-10)12-6-11(14-4-5-18)15-9-16-12/h2-3,6-7,9,13,18H,4-5,8H2,1H3,(H,14,15,16).
What are the key properties of 2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol?
2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol has a molecular weight of 263.37 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[methyl(1H-pyrrol-3-ylmethyl)amino]pyrimidin-4-yl]amino]ethanethiol is sourced from PubChem (CID 115264438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).