1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea

C26H36N6O3 — CID 59239537

IUPAC1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)C(C)(C)C)C3)cc1C
InChIInChI=1S/C26H36N6O3/c1-6-27-25(34)29-20-8-7-18(15-17(20)2)22-28-21-16-32(24(33)26(3,4)5)10-9-19(21)23(30-22)31-11-13-35-14-12-31/h7-8,15H,6,9-14,16H2,1-5H3,(H2,27,29,34)
InChIKeyICGICTTVGHXCIP-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.36
Rot. Bonds4

About 1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea

1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea (PubChem CID 59239537) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea
PubChem CID59239537
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)C(C)(C)C)C3)cc1C
InChIInChI=1S/C26H36N6O3/c1-6-27-25(34)29-20-8-7-18(15-17(20)2)22-28-21-16-32(24(33)26(3,4)5)10-9-19(21)23(30-22)31-11-13-35-14-12-31/h7-8,15H,6,9-14,16H2,1-5H3,(H2,27,29,34)
InChIKeyICGICTTVGHXCIP-UHFFFAOYSA-N
XLogP3.36
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea?
The IUPAC name of 1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea (CID 59239537) is 1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)C(C)(C)C)C3)cc1C.
What is the InChIKey of 1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea?
The InChIKey is ICGICTTVGHXCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-6-27-25(34)29-20-8-7-18(15-17(20)2)22-28-21-16-32(24(33)26(3,4)5)10-9-19(21)23(30-22)31-11-13-35-14-12-31/h7-8,15H,6,9-14,16H2,1-5H3,(H2,27,29,34).
What are the key properties of 1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea?
1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea has a molecular weight of 480.61 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(2,2-dimethylpropanoyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-methylphenyl]-3-ethylurea is sourced from PubChem (CID 59239537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).