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

C24H30N4O3 — CID 66996377

IUPAC2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile
SMILESCC1CCC(Nc2ncc(-c3ccc(OCC#N)cc3)c(OCC3CCOC3)n2)CC1
InChIInChI=1S/C24H30N4O3/c1-17-2-6-20(7-3-17)27-24-26-14-22(19-4-8-21(9-5-19)30-13-11-25)23(28-24)31-16-18-10-12-29-15-18/h4-5,8-9,14,17-18,20H,2-3,6-7,10,12-13,15-16H2,1H3,(H,26,27,28)
InChIKeyPMXUAWZCLQBLDC-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.45
Rot. Bonds8

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

2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile (PubChem CID 66996377) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile
PubChem CID66996377
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile
SMILESCC1CCC(Nc2ncc(-c3ccc(OCC#N)cc3)c(OCC3CCOC3)n2)CC1
InChIInChI=1S/C24H30N4O3/c1-17-2-6-20(7-3-17)27-24-26-14-22(19-4-8-21(9-5-19)30-13-11-25)23(28-24)31-16-18-10-12-29-15-18/h4-5,8-9,14,17-18,20H,2-3,6-7,10,12-13,15-16H2,1H3,(H,26,27,28)
InChIKeyPMXUAWZCLQBLDC-UHFFFAOYSA-N
XLogP4.45
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.45
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-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile (CID 66996377) is 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile is CC1CCC(Nc2ncc(-c3ccc(OCC#N)cc3)c(OCC3CCOC3)n2)CC1.
What is the InChIKey of 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile?
The InChIKey is PMXUAWZCLQBLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-17-2-6-20(7-3-17)27-24-26-14-22(19-4-8-21(9-5-19)30-13-11-25)23(28-24)31-16-18-10-12-29-15-18/h4-5,8-9,14,17-18,20H,2-3,6-7,10,12-13,15-16H2,1H3,(H,26,27,28).
What are the key properties of 2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile?
2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile has a molecular weight of 422.53 g/mol, XLogP of 4.45, 8 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-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile is sourced from PubChem (CID 66996377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).