2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile

C18H22N6 — CID 169396639

IUPAC2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile
SMILESCC1CCN(Cc2ccc(-c3nc(N)nc(N)c3C#N)cc2)CC1
InChIInChI=1S/C18H22N6/c1-12-6-8-24(9-7-12)11-13-2-4-14(5-3-13)16-15(10-19)17(20)23-18(21)22-16/h2-5,12H,6-9,11H2,1H3,(H4,20,21,22,23)
InChIKeyWVHVMAVUTNKXEH-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.41
Rot. Bonds3

About 2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile (PubChem CID 169396639) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile
PubChem CID169396639
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile
SMILESCC1CCN(Cc2ccc(-c3nc(N)nc(N)c3C#N)cc2)CC1
InChIInChI=1S/C18H22N6/c1-12-6-8-24(9-7-12)11-13-2-4-14(5-3-13)16-15(10-19)17(20)23-18(21)22-16/h2-5,12H,6-9,11H2,1H3,(H4,20,21,22,23)
InChIKeyWVHVMAVUTNKXEH-UHFFFAOYSA-N
XLogP2.41
TPSA104.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-diamino-6-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396460
2,4-diamino-6-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396407
2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396517
4-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine
CID 53443850
2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile
CID 169396631
2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396266
2,4-diamino-6-(4-cyclopentyloxy-3-ethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396983
2,4-diamino-6-[4-[[butyl(methyl)amino]methyl]phenyl]pyrimidine-5-carbonitrile
CID 169396683
2,4-diamino-6-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397798
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate
CID 169397778
2,4-diamino-6-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)pyrimidine-5-carbonitrile
CID 169397053
2,4-diamino-6-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]pyrimidine-5-carbonitrile
CID 169396454

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile (CID 169396639) is 2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile is CC1CCN(Cc2ccc(-c3nc(N)nc(N)c3C#N)cc2)CC1.
What is the InChIKey of 2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile?
The InChIKey is WVHVMAVUTNKXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-12-6-8-24(9-7-12)11-13-2-4-14(5-3-13)16-15(10-19)17(20)23-18(21)22-16/h2-5,12H,6-9,11H2,1H3,(H4,20,21,22,23).
What are the key properties of 2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 322.42 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).