1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one

C24H29N5O3 — CID 134464493

IUPAC1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESC=CC(=O)N1CC(CCc2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)C1
InChIInChI=1S/C24H29N5O3/c1-4-21(30)28-13-18(14-28)7-6-17-8-10-19(11-9-17)16(3)26-23-25-12-20-15-32-24(31)29(5-2)22(20)27-23/h4,8-12,16,18H,1,5-7,13-15H2,2-3H3,(H,25,26,27)/t16-/m0/s1
InChIKeyXESRCQBTXDNFSV-INIZCTEOSA-N
MW435.53 g/mol
LogP3.70
Rot. Bonds8

About 1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one

1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 134464493) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID134464493
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESC=CC(=O)N1CC(CCc2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)C1
InChIInChI=1S/C24H29N5O3/c1-4-21(30)28-13-18(14-28)7-6-17-8-10-19(11-9-17)16(3)26-23-25-12-20-15-32-24(31)29(5-2)22(20)27-23/h4,8-12,16,18H,1,5-7,13-15H2,2-3H3,(H,25,26,27)/t16-/m0/s1
InChIKeyXESRCQBTXDNFSV-INIZCTEOSA-N
XLogP3.70
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

LY3410738
CID 135125140
Mutant IDH1 inhibitor
CID 71542482
1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540358
1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
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US10696665, Example 8
CID 132219373
4,4-dimethyl-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
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US10696665, Example 16
CID 139507515
1-propan-2-yl-7-[[(1R)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 155529102
1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 155548929
(4S)-3-[2-[[(1S)-1-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71541808
(4S)-3-[2-[[(1S)-1-[4-(piperidin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489926
(4S)-3-[2-[[(1S)-1-[4-(morpholin-4-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489927

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 134464493) is 1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is C=CC(=O)N1CC(CCc2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)C1.
What is the InChIKey of 1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is XESRCQBTXDNFSV-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-4-21(30)28-13-18(14-28)7-6-17-8-10-19(11-9-17)16(3)26-23-25-12-20-15-32-24(31)29(5-2)22(20)27-23/h4,8-12,16,18H,1,5-7,13-15H2,2-3H3,(H,25,26,27)/t16-/m0/s1.
What are the key properties of 1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 435.53 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 134464493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).