4-(4-methylpentylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carbonitrile

C14H21N5 — CID 115145137

IUPAC4-(4-methylpentylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)CCCNc1nc(C#N)nc2c1CNCC2
InChIInChI=1S/C14H21N5/c1-10(2)4-3-6-17-14-11-9-16-7-5-12(11)18-13(8-15)19-14/h10,16H,3-7,9H2,1-2H3,(H,17,18,19)
InChIKeyVRTXHQHJTPIYJK-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.84
Rot. Bonds5

About 4-(4-methylpentylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carbonitrile

4-(4-methylpentylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carbonitrile (PubChem CID 115145137) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is 4-(4-methylpentylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(4-methylpentylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carbonitrile
PubChem CID115145137
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC Name4-(4-methylpentylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)CCCNc1nc(C#N)nc2c1CNCC2
InChIInChI=1S/C14H21N5/c1-10(2)4-3-6-17-14-11-9-16-7-5-12(11)18-13(8-15)19-14/h10,16H,3-7,9H2,1-2H3,(H,17,18,19)
InChIKeyVRTXHQHJTPIYJK-UHFFFAOYSA-N
XLogP1.84
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3,3-dimethylbutyl)-2-N-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 115145011
2-chloro-N-(3,3-dimethylbutyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115144745
4-N-(2,2-dimethylbutyl)-2-N-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 115145014
N,2-di(propan-2-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 20753396
N-(cyclobutylmethyl)-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115145300
N,2-dimethyl-N-(3-methylbutyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115145301
2-(4-methylpentylamino)pyridine-4-carbonitrile
CID 61039208
2-cyclobutyl-N-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 105473130
N-ethyl-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 105476716
2-methyl-4-(2-methylpropyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 83848319
2-methyl-N-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115145315
4-N-methyl-4-N-(3-methylbutyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 115145070

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpentylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(4-methylpentylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carbonitrile (CID 115145137) is 4-(4-methylpentylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(4-methylpentylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(4-methylpentylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carbonitrile is CC(C)CCCNc1nc(C#N)nc2c1CNCC2.
What is the InChIKey of 4-(4-methylpentylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carbonitrile?
The InChIKey is VRTXHQHJTPIYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c1-10(2)4-3-6-17-14-11-9-16-7-5-12(11)18-13(8-15)19-14/h10,16H,3-7,9H2,1-2H3,(H,17,18,19).
What are the key properties of 4-(4-methylpentylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carbonitrile?
4-(4-methylpentylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carbonitrile has a molecular weight of 259.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 115145137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).