4-(2,2-dimethylpropylamino)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile

C24H29N5O — CID 10476302

IUPAC4-(2,2-dimethylpropylamino)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile
SMILESCC(C)(C)CNc1nc(C#N)ncc1C#CCN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C24H29N5O/c1-23(2,3)18-27-22-19(17-26-21(16-25)28-22)8-7-13-29-14-11-24(30,12-15-29)20-9-5-4-6-10-20/h4-6,9-10,17,30H,11-15,18H2,1-3H3,(H,26,27,28)
InChIKeyVNMSJTGSINGKHH-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.14
Rot. Bonds4

About 4-(2,2-dimethylpropylamino)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile

4-(2,2-dimethylpropylamino)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile (PubChem CID 10476302) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethylpropylamino)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile
PubChem CID10476302
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name4-(2,2-dimethylpropylamino)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile
SMILESCC(C)(C)CNc1nc(C#N)ncc1C#CCN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C24H29N5O/c1-23(2,3)18-27-22-19(17-26-21(16-25)28-22)8-7-13-29-14-11-24(30,12-15-29)20-9-5-4-6-10-20/h4-6,9-10,17,30H,11-15,18H2,1-3H3,(H,26,27,28)
InChIKeyVNMSJTGSINGKHH-UHFFFAOYSA-N
XLogP3.14
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
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-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(2,2-dimethylpropylamino)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile (CID 10476302) is 4-(2,2-dimethylpropylamino)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(2,2-dimethylpropylamino)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(2,2-dimethylpropylamino)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile is CC(C)(C)CNc1nc(C#N)ncc1C#CCN1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of 4-(2,2-dimethylpropylamino)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile?
The InChIKey is VNMSJTGSINGKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-23(2,3)18-27-22-19(17-26-21(16-25)28-22)8-7-13-29-14-11-24(30,12-15-29)20-9-5-4-6-10-20/h4-6,9-10,17,30H,11-15,18H2,1-3H3,(H,26,27,28).
What are the key properties of 4-(2,2-dimethylpropylamino)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile?
4-(2,2-dimethylpropylamino)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile has a molecular weight of 403.53 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylamino)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)prop-1-ynyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 10476302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).