4-(2,2-dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile

C18H19N5O — CID 10471316

IUPAC4-(2,2-dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile
SMILESCC(C)(C)CNc1nc(C#N)ncc1C#CCOc1cccnc1
InChIInChI=1S/C18H19N5O/c1-18(2,3)13-22-17-14(11-21-16(10-19)23-17)6-5-9-24-15-7-4-8-20-12-15/h4,7-8,11-12H,9,13H2,1-3H3,(H,21,22,23)
InChIKeyCQKATIOOXAEWAB-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.63
Rot. Bonds4

About 4-(2,2-dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile

4-(2,2-dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile (PubChem CID 10471316) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile
PubChem CID10471316
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name4-(2,2-dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile
SMILESCC(C)(C)CNc1nc(C#N)ncc1C#CCOc1cccnc1
InChIInChI=1S/C18H19N5O/c1-18(2,3)13-22-17-14(11-21-16(10-19)23-17)6-5-9-24-15-7-4-8-20-12-15/h4,7-8,11-12H,9,13H2,1-3H3,(H,21,22,23)
InChIKeyCQKATIOOXAEWAB-UHFFFAOYSA-N
XLogP2.63
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-(2,2-dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile (CID 10471316) is 4-(2,2-dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(2,2-dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(2,2-dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile is CC(C)(C)CNc1nc(C#N)ncc1C#CCOc1cccnc1.
What is the InChIKey of 4-(2,2-dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile?
The InChIKey is CQKATIOOXAEWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-18(2,3)13-22-17-14(11-21-16(10-19)23-17)6-5-9-24-15-7-4-8-20-12-15/h4,7-8,11-12H,9,13H2,1-3H3,(H,21,22,23).
What are the key properties of 4-(2,2-dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile?
4-(2,2-dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile has a molecular weight of 321.38 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylamino)-5-(3-pyridin-3-yloxyprop-1-ynyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 10471316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).