2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile

C14H18N4 — CID 107545360

IUPAC2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile
SMILESCC(C)(C)C1=CCN(c2nccc(C#N)n2)CC1
InChIInChI=1S/C14H18N4/c1-14(2,3)11-5-8-18(9-6-11)13-16-7-4-12(10-15)17-13/h4-5,7H,6,8-9H2,1-3H3
InChIKeyMKIPSUMVBUCXKN-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.53
Rot. Bonds1

About 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile

2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile (PubChem CID 107545360) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile
PubChem CID107545360
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile
SMILESCC(C)(C)C1=CCN(c2nccc(C#N)n2)CC1
InChIInChI=1S/C14H18N4/c1-14(2,3)11-5-8-18(9-6-11)13-16-7-4-12(10-15)17-13/h4-5,7H,6,8-9H2,1-3H3
InChIKeyMKIPSUMVBUCXKN-UHFFFAOYSA-N
XLogP2.53
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-2-carbonitrile
CID 115774288
2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107543268
3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-2-carbonitrile
CID 114460087
3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-4-carbonitrile
CID 115883870
2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 107545460
2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-4-carbonitrile
CID 163343712
2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107544517
2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile
CID 163356398
2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 107544838
2-(4-ethoxypiperidin-1-yl)pyrimidine-4-carbonitrile
CID 107543802
2-[4-(methylaminomethyl)piperidin-1-yl]pyrimidine-4-carbonitrile
CID 107552490
2-(2-ethyl-1,4-oxazepan-4-yl)pyrimidine-4-carbonitrile
CID 114218412

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile (CID 107545360) is 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile is CC(C)(C)C1=CCN(c2nccc(C#N)n2)CC1.
What is the InChIKey of 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile?
The InChIKey is MKIPSUMVBUCXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-14(2,3)11-5-8-18(9-6-11)13-16-7-4-12(10-15)17-13/h4-5,7H,6,8-9H2,1-3H3.
What are the key properties of 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile?
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile has a molecular weight of 242.33 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107545360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).