4-amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C23H31N5O2 — CID 59440858

IUPAC4-amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC(C)(N)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C23H31N5O2/c1-23(2,25)13-15-3-5-16(6-4-15)17-7-9-18(10-8-17)28-11-12-30-21-19(22(28)29)20(24)26-14-27-21/h7-10,14-16H,3-6,11-13,25H2,1-2H3,(H2,24,26,27)
InChIKeyACTLFDRXTDCETR-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.50
Rot. Bonds4

About 4-amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 59440858) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID59440858
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name4-amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC(C)(N)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C23H31N5O2/c1-23(2,25)13-15-3-5-16(6-4-15)17-7-9-18(10-8-17)28-11-12-30-21-19(22(28)29)20(24)26-14-27-21/h7-10,14-16H,3-6,11-13,25H2,1-2H3,(H2,24,26,27)
InChIKeyACTLFDRXTDCETR-UHFFFAOYSA-N
XLogP3.50
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 59440858) is 4-amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is CC(C)(N)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1.
What is the InChIKey of 4-amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is ACTLFDRXTDCETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-23(2,25)13-15-3-5-16(6-4-15)17-7-9-18(10-8-17)28-11-12-30-21-19(22(28)29)20(24)26-14-27-21/h7-10,14-16H,3-6,11-13,25H2,1-2H3,(H2,24,26,27).
What are the key properties of 4-amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 409.53 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[4-(2-amino-2-methylpropyl)cyclohexyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 59440858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).