2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile

C18H27N5O2 — CID 71238805

IUPAC2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile
SMILESCCOC1CCC(Nc2ncc(C#N)c(NC3CCOCC3)n2)CC1
InChIInChI=1S/C18H27N5O2/c1-2-25-16-5-3-14(4-6-16)22-18-20-12-13(11-19)17(23-18)21-15-7-9-24-10-8-15/h12,14-16H,2-10H2,1H3,(H2,20,21,22,23)
InChIKeyLJKJLJUNPLCSQP-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.70
Rot. Bonds6

About 2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile

2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile (PubChem CID 71238805) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile
PubChem CID71238805
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile
SMILESCCOC1CCC(Nc2ncc(C#N)c(NC3CCOCC3)n2)CC1
InChIInChI=1S/C18H27N5O2/c1-2-25-16-5-3-14(4-6-16)22-18-20-12-13(11-19)17(23-18)21-15-7-9-24-10-8-15/h12,14-16H,2-10H2,1H3,(H2,20,21,22,23)
InChIKeyLJKJLJUNPLCSQP-UHFFFAOYSA-N
XLogP2.70
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile (CID 71238805) is 2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile is CCOC1CCC(Nc2ncc(C#N)c(NC3CCOCC3)n2)CC1.
What is the InChIKey of 2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile?
The InChIKey is LJKJLJUNPLCSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-2-25-16-5-3-14(4-6-16)22-18-20-12-13(11-19)17(23-18)21-15-7-9-24-10-8-15/h12,14-16H,2-10H2,1H3,(H2,20,21,22,23).
What are the key properties of 2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile?
2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile has a molecular weight of 345.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 71238805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).