4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile

C22H23N7 — CID 10249499

IUPAC4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
SMILESCC(C)(C)CN(Cc1ccc(C#CCn2cncn2)cc1)c1ccnc(C#N)n1
InChIInChI=1S/C22H23N7/c1-22(2,3)15-28(21-10-11-25-20(13-23)27-21)14-19-8-6-18(7-9-19)5-4-12-29-17-24-16-26-29/h6-11,16-17H,12,14-15H2,1-3H3
InChIKeySNDZVLAKMXZXKJ-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.04
Rot. Bonds5

About 4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile

4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile (PubChem CID 10249499) has the molecular formula C22H23N7 and a molecular weight of 385.48 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
PubChem CID10249499
Molecular FormulaC22H23N7
Molecular Weight385.48 g/mol
Exact Mass385.20
IUPAC Name4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
SMILESCC(C)(C)CN(Cc1ccc(C#CCn2cncn2)cc1)c1ccnc(C#N)n1
InChIInChI=1S/C22H23N7/c1-22(2,3)15-28(21-10-11-25-20(13-23)27-21)14-19-8-6-18(7-9-19)5-4-12-29-17-24-16-26-29/h6-11,16-17H,12,14-15H2,1-3H3
InChIKeySNDZVLAKMXZXKJ-UHFFFAOYSA-N
XLogP3.04
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile (CID 10249499) is 4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile is CC(C)(C)CN(Cc1ccc(C#CCn2cncn2)cc1)c1ccnc(C#N)n1.
What is the InChIKey of 4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
The InChIKey is SNDZVLAKMXZXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7/c1-22(2,3)15-28(21-10-11-25-20(13-23)27-21)14-19-8-6-18(7-9-19)5-4-12-29-17-24-16-26-29/h6-11,16-17H,12,14-15H2,1-3H3.
What are the key properties of 4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile?
4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile has a molecular weight of 385.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl-[[4-[3-(1,2,4-triazol-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 10249499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).