1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethyl-1-iodourea

C25H28ClIN8O2 — CID 87299263

IUPAC1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethyl-1-iodourea
SMILESCCNC(=O)N(I)c1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(c2ccc(Cl)nn2)C3)cc1
InChIInChI=1S/C25H28ClIN8O2/c1-3-28-25(36)35(27)18-6-4-17(5-7-18)23-29-20-14-33(22-9-8-21(26)31-32-22)11-10-19(20)24(30-23)34-12-13-37-15-16(34)2/h4-9,16H,3,10-15H2,1-2H3,(H,28,36)
InChIKeySIOLGVSPSRZMJR-UHFFFAOYSA-N
MW634.91 g/mol
LogP4.26
Rot. Bonds5

About 1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethyl-1-iodourea

1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethyl-1-iodourea (PubChem CID 87299263) has the molecular formula C25H28ClIN8O2 and a molecular weight of 634.91 g/mol. Its IUPAC name is 1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethyl-1-iodourea.

Molecular Properties

Compound Name1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethyl-1-iodourea
PubChem CID87299263
Molecular FormulaC25H28ClIN8O2
Molecular Weight634.91 g/mol
Exact Mass634.11
IUPAC Name1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethyl-1-iodourea
SMILESCCNC(=O)N(I)c1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(c2ccc(Cl)nn2)C3)cc1
InChIInChI=1S/C25H28ClIN8O2/c1-3-28-25(36)35(27)18-6-4-17(5-7-18)23-29-20-14-33(22-9-8-21(26)31-32-22)11-10-19(20)24(30-23)34-12-13-37-15-16(34)2/h4-9,16H,3,10-15H2,1-2H3,(H,28,36)
InChIKeySIOLGVSPSRZMJR-UHFFFAOYSA-N
XLogP4.26
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.91
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethyl-1-iodourea?
The IUPAC name of 1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethyl-1-iodourea (CID 87299263) is 1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethyl-1-iodourea.
What is the SMILES notation for 1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethyl-1-iodourea?
The canonical SMILES for 1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethyl-1-iodourea is CCNC(=O)N(I)c1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(c2ccc(Cl)nn2)C3)cc1.
What is the InChIKey of 1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethyl-1-iodourea?
The InChIKey is SIOLGVSPSRZMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClIN8O2/c1-3-28-25(36)35(27)18-6-4-17(5-7-18)23-29-20-14-33(22-9-8-21(26)31-32-22)11-10-19(20)24(30-23)34-12-13-37-15-16(34)2/h4-9,16H,3,10-15H2,1-2H3,(H,28,36).
What are the key properties of 1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethyl-1-iodourea?
1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethyl-1-iodourea has a molecular weight of 634.91 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(6-chloropyridazin-3-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethyl-1-iodourea is sourced from PubChem (CID 87299263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).