2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal

C28H38N6O3 — CID 166926238

IUPAC2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal
SMILESC=C(C=O)CN1CCN(C(c2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)C(C)C)CC1
InChIInChI=1S/C28H38N6O3/c1-6-34-26-24(18-37-28(34)36)15-29-27(31-26)30-21(5)22-7-9-23(10-8-22)25(19(2)3)33-13-11-32(12-14-33)16-20(4)17-35/h7-10,15,17,19,21,25H,4,6,11-14,16,18H2,1-3,5H3,(H,29,30,31)/t21-,25?/m0/s1
InChIKeyWMNAFMSYRDVOHK-BWDMCYIDSA-N
MW506.65 g/mol
LogP4.20
Rot. Bonds10

About 2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal

2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal (PubChem CID 166926238) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal.

Molecular Properties

Compound Name2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal
PubChem CID166926238
Molecular FormulaC28H38N6O3
Molecular Weight506.65 g/mol
Exact Mass506.30
IUPAC Name2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal
SMILESC=C(C=O)CN1CCN(C(c2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)C(C)C)CC1
InChIInChI=1S/C28H38N6O3/c1-6-34-26-24(18-37-28(34)36)15-29-27(31-26)30-21(5)22-7-9-23(10-8-22)25(19(2)3)33-13-11-32(12-14-33)16-20(4)17-35/h7-10,15,17,19,21,25H,4,6,11-14,16,18H2,1-3,5H3,(H,29,30,31)/t21-,25?/m0/s1
InChIKeyWMNAFMSYRDVOHK-BWDMCYIDSA-N
XLogP4.20
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal?
The IUPAC name of 2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal (CID 166926238) is 2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal.
What is the SMILES notation for 2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal?
The canonical SMILES for 2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal is C=C(C=O)CN1CCN(C(c2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)C(C)C)CC1.
What is the InChIKey of 2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal?
The InChIKey is WMNAFMSYRDVOHK-BWDMCYIDSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-6-34-26-24(18-37-28(34)36)15-29-27(31-26)30-21(5)22-7-9-23(10-8-22)25(19(2)3)33-13-11-32(12-14-33)16-20(4)17-35/h7-10,15,17,19,21,25H,4,6,11-14,16,18H2,1-3,5H3,(H,29,30,31)/t21-,25?/m0/s1.
What are the key properties of 2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal?
2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal has a molecular weight of 506.65 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]-2-methylpropyl]piperazin-1-yl]methyl]prop-2-enal is sourced from PubChem (CID 166926238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).