2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile

C19H24N6O — CID 169397675

IUPAC2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cccc(OCCCN2CCCCC2)c1
InChIInChI=1S/C19H24N6O/c20-13-16-17(23-19(22)24-18(16)21)14-6-4-7-15(12-14)26-11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2,(H4,21,22,23,24)
InChIKeyHZJROASEPTUNMZ-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.43
Rot. Bonds6

About 2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169397675) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile
PubChem CID169397675
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cccc(OCCCN2CCCCC2)c1
InChIInChI=1S/C19H24N6O/c20-13-16-17(23-19(22)24-18(16)21)14-6-4-7-15(12-14)26-11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2,(H4,21,22,23,24)
InChIKeyHZJROASEPTUNMZ-UHFFFAOYSA-N
XLogP2.43
TPSA114.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4-diamino-6-[3-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397668
2,4-diamino-6-[2-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397669
2,4-diamino-6-[3-(2-phenylethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397662
5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile
CID 146558143
6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazine-3,5-diamine
CID 58103107
4-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,5-diamine
CID 67428226
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
2,4-diamino-6-[3-(naphthalen-1-ylmethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397529
2,4-diamino-6-[3-[(4-bromophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397384
2,4-diamino-6-[3-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396261
2,4-diamino-6-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396517
2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396266

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile (CID 169397675) is 2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1cccc(OCCCN2CCCCC2)c1.
What is the InChIKey of 2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is HZJROASEPTUNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O/c20-13-16-17(23-19(22)24-18(16)21)14-6-4-7-15(12-14)26-11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2,(H4,21,22,23,24).
What are the key properties of 2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 352.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).