2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one

C25H33N5O4 — CID 175313493

IUPAC2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one
SMILESCOc1cc(N2CCC(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCOC1)C(=O)C(C)(C)O2
InChIInChI=1S/C25H33N5O4/c1-16-7-10-29(11-8-16)17-5-6-19(20(13-17)32-4)27-24-26-14-21-22(28-24)30(18-9-12-33-15-18)23(31)25(2,3)34-21/h5-6,13-14,16,18H,7-12,15H2,1-4H3,(H,26,27,28)
InChIKeyKCCBIAVWBAQHOV-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.76
Rot. Bonds5

About 2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one

2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one (PubChem CID 175313493) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one.

Molecular Properties

Compound Name2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one
PubChem CID175313493
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one
SMILESCOc1cc(N2CCC(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCOC1)C(=O)C(C)(C)O2
InChIInChI=1S/C25H33N5O4/c1-16-7-10-29(11-8-16)17-5-6-19(20(13-17)32-4)27-24-26-14-21-22(28-24)30(18-9-12-33-15-18)23(31)25(2,3)34-21/h5-6,13-14,16,18H,7-12,15H2,1-4H3,(H,26,27,28)
InChIKeyKCCBIAVWBAQHOV-UHFFFAOYSA-N
XLogP3.76
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one?
The IUPAC name of 2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one (CID 175313493) is 2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one.
What is the SMILES notation for 2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one?
The canonical SMILES for 2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one is COc1cc(N2CCC(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCOC1)C(=O)C(C)(C)O2.
What is the InChIKey of 2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one?
The InChIKey is KCCBIAVWBAQHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-16-7-10-29(11-8-16)17-5-6-19(20(13-17)32-4)27-24-26-14-21-22(28-24)30(18-9-12-33-15-18)23(31)25(2,3)34-21/h5-6,13-14,16,18H,7-12,15H2,1-4H3,(H,26,27,28).
What are the key properties of 2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one?
2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one has a molecular weight of 467.57 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one is sourced from PubChem (CID 175313493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).