2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile

C23H28N4O3 — CID 46239679

IUPAC2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile
SMILESCC1CCC(Nc2ncc(-c3ccc(OCC#N)cc3)c(OC3CCOC3)n2)CC1
InChIInChI=1S/C23H28N4O3/c1-16-2-6-18(7-3-16)26-23-25-14-21(22(27-23)30-20-10-12-28-15-20)17-4-8-19(9-5-17)29-13-11-24/h4-5,8-9,14,16,18,20H,2-3,6-7,10,12-13,15H2,1H3,(H,25,26,27)
InChIKeyOGFFNQMTOBAUDP-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.20
Rot. Bonds7

About 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile

2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile (PubChem CID 46239679) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile
PubChem CID46239679
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile
SMILESCC1CCC(Nc2ncc(-c3ccc(OCC#N)cc3)c(OC3CCOC3)n2)CC1
InChIInChI=1S/C23H28N4O3/c1-16-2-6-18(7-3-16)26-23-25-14-21(22(27-23)30-20-10-12-28-15-20)17-4-8-19(9-5-17)29-13-11-24/h4-5,8-9,14,16,18,20H,2-3,6-7,10,12-13,15H2,1H3,(H,25,26,27)
InChIKeyOGFFNQMTOBAUDP-UHFFFAOYSA-N
XLogP4.20
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile (CID 46239679) is 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile is CC1CCC(Nc2ncc(-c3ccc(OCC#N)cc3)c(OC3CCOC3)n2)CC1.
What is the InChIKey of 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile?
The InChIKey is OGFFNQMTOBAUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-16-2-6-18(7-3-16)26-23-25-14-21(22(27-23)30-20-10-12-28-15-20)17-4-8-19(9-5-17)29-13-11-24/h4-5,8-9,14,16,18,20H,2-3,6-7,10,12-13,15H2,1H3,(H,25,26,27).
What are the key properties of 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile?
2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile has a molecular weight of 408.50 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile is sourced from PubChem (CID 46239679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).