4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzonitrile

C18H18N6 — CID 44578536

IUPAC4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1ncc(-c2ccnc(Nc3ccc(C#N)cc3)n2)n1C(C)C
InChIInChI=1S/C18H18N6/c1-12(2)24-13(3)21-11-17(24)16-8-9-20-18(23-16)22-15-6-4-14(10-19)5-7-15/h4-9,11-12H,1-3H3,(H,20,22,23)
InChIKeyPULJAKLBEYKQJF-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.84
Rot. Bonds4

About 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzonitrile

4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 44578536) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID44578536
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1ncc(-c2ccnc(Nc3ccc(C#N)cc3)n2)n1C(C)C
InChIInChI=1S/C18H18N6/c1-12(2)24-13(3)21-11-17(24)16-8-9-20-18(23-16)22-15-6-4-14(10-19)5-7-15/h4-9,11-12H,1-3H3,(H,20,22,23)
InChIKeyPULJAKLBEYKQJF-UHFFFAOYSA-N
XLogP3.84
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 214347
Rilpivirine
CID 6451164
SB-220025
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Rilpivirine Hydrochloride
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PF-670462
CID 51049607
4-{Imidazo[1,2-a]pyrimidin-2-yl}aniline
CID 821089
3-(Imidazo(1,2-a)pyrimidin-2-yl)aniline
CID 1477845
4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine
CID 447721
4-(1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 5172
Ngd 94-1
CID 188942
VK-19911
CID 9797240
SB-242235
CID 9863367

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzonitrile (CID 44578536) is 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzonitrile is Cc1ncc(-c2ccnc(Nc3ccc(C#N)cc3)n2)n1C(C)C.
What is the InChIKey of 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is PULJAKLBEYKQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c1-12(2)24-13(3)21-11-17(24)16-8-9-20-18(23-16)22-15-6-4-14(10-19)5-7-15/h4-9,11-12H,1-3H3,(H,20,22,23).
What are the key properties of 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 318.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 44578536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).