1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone

C27H36N6O3 — CID 58909921

IUPAC1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CN3CCN(C(=O)CO)CC3)CC2)cc1
InChIInChI=1S/C27H36N6O3/c1-27(2)24(31-23-25(28)29-17-30-26(23)36-27)21-9-7-20(8-10-21)19-5-3-18(4-6-19)15-32-11-13-33(14-12-32)22(35)16-34/h7-10,17-19,34H,3-6,11-16H2,1-2H3,(H2,28,29,30)
InChIKeyDSJROGNZNAQDTB-UHFFFAOYSA-N
MW492.62 g/mol
LogP2.76
Rot. Bonds5

About 1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone

1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 58909921) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID58909921
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Name1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESCC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CN3CCN(C(=O)CO)CC3)CC2)cc1
InChIInChI=1S/C27H36N6O3/c1-27(2)24(31-23-25(28)29-17-30-26(23)36-27)21-9-7-20(8-10-21)19-5-3-18(4-6-19)15-32-11-13-33(14-12-32)22(35)16-34/h7-10,17-19,34H,3-6,11-16H2,1-2H3,(H2,28,29,30)
InChIKeyDSJROGNZNAQDTB-UHFFFAOYSA-N
XLogP2.76
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone (CID 58909921) is 1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone is CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CN3CCN(C(=O)CO)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is DSJROGNZNAQDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-27(2)24(31-23-25(28)29-17-30-26(23)36-27)21-9-7-20(8-10-21)19-5-3-18(4-6-19)15-32-11-13-33(14-12-32)22(35)16-34/h7-10,17-19,34H,3-6,11-16H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 492.62 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]methyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 58909921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).