4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine

C21H28N4O2 — CID 166300660

IUPAC4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nccc(-c3ccc(OCC4CCOC4)cc3)n2)CC1
InChIInChI=1S/C21H28N4O2/c22-17-3-5-18(6-4-17)24-21-23-11-9-20(25-21)16-1-7-19(8-2-16)27-14-15-10-12-26-13-15/h1-2,7-9,11,15,17-18H,3-6,10,12-14,22H2,(H,23,24,25)
InChIKeyKJNRGXSVTYNEBO-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.24
Rot. Bonds6

About 4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine

4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 166300660) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID166300660
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nccc(-c3ccc(OCC4CCOC4)cc3)n2)CC1
InChIInChI=1S/C21H28N4O2/c22-17-3-5-18(6-4-17)24-21-23-11-9-20(25-21)16-1-7-19(8-2-16)27-14-15-10-12-26-13-15/h1-2,7-9,11,15,17-18H,3-6,10,12-14,22H2,(H,23,24,25)
InChIKeyKJNRGXSVTYNEBO-UHFFFAOYSA-N
XLogP3.24
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 166300660) is 4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2nccc(-c3ccc(OCC4CCOC4)cc3)n2)CC1.
What is the InChIKey of 4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is KJNRGXSVTYNEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c22-17-3-5-18(6-4-17)24-21-23-11-9-20(25-21)16-1-7-19(8-2-16)27-14-15-10-12-26-13-15/h1-2,7-9,11,15,17-18H,3-6,10,12-14,22H2,(H,23,24,25).
What are the key properties of 4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 368.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 166300660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).