2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile

C21H32N4O2 — CID 158325105

IUPAC2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile
SMILESCCOC1CCC(Nc2ncc(C#N)c(C[C@@H]3CCCC[C@H](O)C3)n2)CC1
InChIInChI=1S/C21H32N4O2/c1-2-27-19-9-7-17(8-10-19)24-21-23-14-16(13-22)20(25-21)12-15-5-3-4-6-18(26)11-15/h14-15,17-19,26H,2-12H2,1H3,(H,23,24,25)/t15-,17?,18+,19?/m1/s1
InChIKeyGPHSFBBZVVKBDG-IZIZEDOESA-N
MW372.51 g/mol
LogP3.59
Rot. Bonds6

About 2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile

2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile (PubChem CID 158325105) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile
PubChem CID158325105
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile
SMILESCCOC1CCC(Nc2ncc(C#N)c(C[C@@H]3CCCC[C@H](O)C3)n2)CC1
InChIInChI=1S/C21H32N4O2/c1-2-27-19-9-7-17(8-10-19)24-21-23-14-16(13-22)20(25-21)12-15-5-3-4-6-18(26)11-15/h14-15,17-19,26H,2-12H2,1H3,(H,23,24,25)/t15-,17?,18+,19?/m1/s1
InChIKeyGPHSFBBZVVKBDG-IZIZEDOESA-N
XLogP3.59
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

cis-(1S,3S)-3-[[2-[(4-ethoxycyclohexyl)amino]-5-ethynylpyrimidin-4-yl]methyl]cycloheptan-1-ol
CID 157154524
cis-(1S,3S)-3-[[5-ethynyl-2-[(4-methoxycyclohexyl)amino]pyrimidin-4-yl]methyl]cycloheptan-1-ol
CID 160677323
2-(cyclopropylamino)-4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]pyrimidine-5-carboxamide
CID 149008951
2-[(4-ethylcyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]pyrimidine-5-carboxamide
CID 162160086
2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile
CID 71238805
2-(cyclohexylamino)-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
CID 77147194
2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118375415
2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile
CID 163447423
2-[(4-ethoxycyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 66576009
4-amino-2-(cyclohexylamino)pyrimidine-5-carbonitrile
CID 4163635
4-amino-2-(cyclopropylamino)pyrimidine-5-carbonitrile
CID 25020947
ethyl 2-(cyclopropylamino)-4-ethylpyrimidine-5-carboxylate
CID 102972850

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile (CID 158325105) is 2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile is CCOC1CCC(Nc2ncc(C#N)c(C[C@@H]3CCCC[C@H](O)C3)n2)CC1.
What is the InChIKey of 2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is GPHSFBBZVVKBDG-IZIZEDOESA-N. The full InChI is InChI=1S/C21H32N4O2/c1-2-27-19-9-7-17(8-10-19)24-21-23-14-16(13-22)20(25-21)12-15-5-3-4-6-18(26)11-15/h14-15,17-19,26H,2-12H2,1H3,(H,23,24,25)/t15-,17?,18+,19?/m1/s1.
What are the key properties of 2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile?
2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 372.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxycyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycycloheptyl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158325105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).