1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea

C21H28N6O3 — CID 137467722

IUPAC1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCCOCCN3)cc1
InChIInChI=1S/C21H28N6O3/c1-22-21(28)24-16-6-4-15(5-7-16)18-25-19-17(3-2-11-29-12-8-23-19)20(26-18)27-9-13-30-14-10-27/h4-7H,2-3,8-14H2,1H3,(H2,22,24,28)(H,23,25,26)
InChIKeyUTYUDXPZUOSJKJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.11
Rot. Bonds3

About 1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea

1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea (PubChem CID 137467722) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea
PubChem CID137467722
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCCOCCN3)cc1
InChIInChI=1S/C21H28N6O3/c1-22-21(28)24-16-6-4-15(5-7-16)18-25-19-17(3-2-11-29-12-8-23-19)20(26-18)27-9-13-30-14-10-27/h4-7H,2-3,8-14H2,1H3,(H2,22,24,28)(H,23,25,26)
InChIKeyUTYUDXPZUOSJKJ-UHFFFAOYSA-N
XLogP2.11
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea with MolForge

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Related Compounds

1-methyl-3-[4-(4-morpholin-4-ylspiro[5H-furo[3,4-d]pyrimidine-7,1'-cyclopropane]-2-yl)phenyl]urea
CID 58118659
1-ethyl-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-2-yl)phenyl]urea
CID 91294724
2-methyl-4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonine
CID 144820201
1-[4-[7-(1-aminocyclopropanecarbonyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea
CID 70234277
1-methyl-3-[4-[4-morpholin-4-yl-1-[(3S)-piperidin-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68867726
4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 66585526
1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 53330207
1-methyl-3-[4-[4-morpholin-4-yl-1-(thian-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865284
N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 46913264
1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
CID 89181960
1-ethyl-3-[4-[(1S)-6-morpholin-4-yl-11-oxo-3,5,10,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl]phenyl]urea
CID 67478381
1-[4-(6-acetyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)phenyl]-3-ethylurea
CID 143936129

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea?
The IUPAC name of 1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea (CID 137467722) is 1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea is CNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCCOCCN3)cc1.
What is the InChIKey of 1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea?
The InChIKey is UTYUDXPZUOSJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-22-21(28)24-16-6-4-15(5-7-16)18-25-19-17(3-2-11-29-12-8-23-19)20(26-18)27-9-13-30-14-10-27/h4-7H,2-3,8-14H2,1H3,(H2,22,24,28)(H,23,25,26).
What are the key properties of 1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea?
1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea has a molecular weight of 412.49 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(4-morpholin-4-yl-5,6,7,9,10,11-hexahydropyrimido[4,5-e][1,4]oxazonin-2-yl)phenyl]urea is sourced from PubChem (CID 137467722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).