3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C28H28Cl2N6O4 — CID 138531112

IUPAC3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESO=C(c1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)ccc1C1CCNCC1)N1CCC(O)C1
InChIInChI=1S/C28H28Cl2N6O4/c29-22-2-1-3-23(30)24(22)36-15-40-25-21(27(36)39)13-32-28(34-25)33-17-4-5-19(16-6-9-31-10-7-16)20(12-17)26(38)35-11-8-18(37)14-35/h1-5,12-13,16,18,31,37H,6-11,14-15H2,(H,32,33,34)
InChIKeyPNQPEYFUBVUNFD-UHFFFAOYSA-N
MW583.48 g/mol
LogP4.20
Rot. Bonds5

About 3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one

3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138531112) has the molecular formula C28H28Cl2N6O4 and a molecular weight of 583.48 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID138531112
Molecular FormulaC28H28Cl2N6O4
Molecular Weight583.48 g/mol
Exact Mass582.15
IUPAC Name3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESO=C(c1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)ccc1C1CCNCC1)N1CCC(O)C1
InChIInChI=1S/C28H28Cl2N6O4/c29-22-2-1-3-23(30)24(22)36-15-40-25-21(27(36)39)13-32-28(34-25)33-17-4-5-19(16-6-9-31-10-7-16)20(12-17)26(38)35-11-8-18(37)14-35/h1-5,12-13,16,18,31,37H,6-11,14-15H2,(H,32,33,34)
InChIKeyPNQPEYFUBVUNFD-UHFFFAOYSA-N
XLogP4.20
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.48
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521592
3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-(1-methylpiperidin-4-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one;3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 159665497
3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521527
3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521486
7-[(5-acetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530951
3-(2,6-dichlorophenyl)-7-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 155205481
3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521598
3-(2,6-dichlorophenyl)-7-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531221
3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-pyrrol-1-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531048
3-(2,6-dichlorophenyl)-7-[3-(hydroxymethyl)-4-[(2S)-2-methylpiperazin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531548
7-[3-[2-(azetidin-1-yl)-2-oxoethyl]-4-[4-(methylamino)piperidin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530501
7-[3-chloro-4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]anilino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531036

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138531112) is 3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is O=C(c1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)ccc1C1CCNCC1)N1CCC(O)C1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is PNQPEYFUBVUNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N6O4/c29-22-2-1-3-23(30)24(22)36-15-40-25-21(27(36)39)13-32-28(34-25)33-17-4-5-19(16-6-9-31-10-7-16)20(12-17)26(38)35-11-8-18(37)14-35/h1-5,12-13,16,18,31,37H,6-11,14-15H2,(H,32,33,34).
What are the key properties of 3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 583.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-7-[3-(3-hydroxypyrrolidine-1-carbonyl)-4-piperidin-4-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138531112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).