4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile

C19H19N7S — CID 168770745

IUPAC4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile
SMILESCc1nc(Sc2cc(C#N)ccc2-c2ncc(CN)cn2)cc(N(C)C)n1
InChIInChI=1S/C19H19N7S/c1-12-24-17(26(2)3)7-18(25-12)27-16-6-13(8-20)4-5-15(16)19-22-10-14(9-21)11-23-19/h4-7,10-11H,9,21H2,1-3H3
InChIKeyHNVPASWMVRWECH-UHFFFAOYSA-N
MW377.48 g/mol
LogP2.79
Rot. Bonds5

About 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile

4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile (PubChem CID 168770745) has the molecular formula C19H19N7S and a molecular weight of 377.48 g/mol. Its IUPAC name is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile
PubChem CID168770745
Molecular FormulaC19H19N7S
Molecular Weight377.48 g/mol
Exact Mass377.14
IUPAC Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile
SMILESCc1nc(Sc2cc(C#N)ccc2-c2ncc(CN)cn2)cc(N(C)C)n1
InChIInChI=1S/C19H19N7S/c1-12-24-17(26(2)3)7-18(25-12)27-16-6-13(8-20)4-5-15(16)19-22-10-14(9-21)11-23-19/h4-7,10-11H,9,21H2,1-3H3
InChIKeyHNVPASWMVRWECH-UHFFFAOYSA-N
XLogP2.79
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile
CID 167429994
5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile
CID 167429979
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile
CID 167429711
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[6-(2,2-difluoroethoxy)-2-methylpyrimidin-4-yl]oxybenzonitrile
CID 167429675
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile
CID 167429538
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile
CID 156891645
5-[2-[5-(aminomethyl)pyrimidin-2-yl]-5-cyanophenoxy]-N,N,1-trimethylpyrazole-3-carboxamide
CID 167429456
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 167429823
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429866
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile
CID 167429223
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile
CID 167429460
4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile
CID 167429998

Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile (CID 168770745) is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile is Cc1nc(Sc2cc(C#N)ccc2-c2ncc(CN)cn2)cc(N(C)C)n1.
What is the InChIKey of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile?
The InChIKey is HNVPASWMVRWECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7S/c1-12-24-17(26(2)3)7-18(25-12)27-16-6-13(8-20)4-5-15(16)19-22-10-14(9-21)11-23-19/h4-7,10-11H,9,21H2,1-3H3.
What are the key properties of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile?
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile has a molecular weight of 377.48 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile is sourced from PubChem (CID 168770745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).