4-methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine

C21H28N4O2 — CID 167006644

IUPAC4-methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine
SMILESCc1cc(N2CCCOCC2c2ccc(C3CCOC3)cc2C)nc(N)n1
InChIInChI=1S/C21H28N4O2/c1-14-10-16(17-6-9-27-12-17)4-5-18(14)19-13-26-8-3-7-25(19)20-11-15(2)23-21(22)24-20/h4-5,10-11,17,19H,3,6-9,12-13H2,1-2H3,(H2,22,23,24)
InChIKeyQCXCYWSRQSQDAL-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.15
Rot. Bonds3

About 4-methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine

4-methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine (PubChem CID 167006644) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine
PubChem CID167006644
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name4-methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine
SMILESCc1cc(N2CCCOCC2c2ccc(C3CCOC3)cc2C)nc(N)n1
InChIInChI=1S/C21H28N4O2/c1-14-10-16(17-6-9-27-12-17)4-5-18(14)19-13-26-8-3-7-25(19)20-11-15(2)23-21(22)24-20/h4-5,10-11,17,19H,3,6-9,12-13H2,1-2H3,(H2,22,23,24)
InChIKeyQCXCYWSRQSQDAL-UHFFFAOYSA-N
XLogP3.15
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine (CID 167006644) is 4-methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine is Cc1cc(N2CCCOCC2c2ccc(C3CCOC3)cc2C)nc(N)n1.
What is the InChIKey of 4-methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine?
The InChIKey is QCXCYWSRQSQDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14-10-16(17-6-9-27-12-17)4-5-18(14)19-13-26-8-3-7-25(19)20-11-15(2)23-21(22)24-20/h4-5,10-11,17,19H,3,6-9,12-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 4-methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine?
4-methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine has a molecular weight of 368.48 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[3-[2-methyl-4-(oxolan-3-yl)phenyl]-1,4-oxazepan-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 167006644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).