3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C25H34ClFN6O3 — CID 18445107

IUPAC3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1cc(OC)c(F)c(N2Cc3cnc(NC4CCC(N(C)C)CC4)nc3N(CC)C2=O)c1Cl
InChIInChI=1S/C25H34ClFN6O3/c1-6-32-23-15(13-28-24(30-23)29-16-8-10-17(11-9-16)31(3)4)14-33(25(32)34)22-20(26)18(36-7-2)12-19(35-5)21(22)27/h12-13,16-17H,6-11,14H2,1-5H3,(H,28,29,30)
InChIKeyCXBFWQDBMZVLLH-UHFFFAOYSA-N
MW521.04 g/mol
LogP4.93
Rot. Bonds8

About 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18445107) has the molecular formula C25H34ClFN6O3 and a molecular weight of 521.04 g/mol. Its IUPAC name is 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18445107
Molecular FormulaC25H34ClFN6O3
Molecular Weight521.04 g/mol
Exact Mass520.24
IUPAC Name3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1cc(OC)c(F)c(N2Cc3cnc(NC4CCC(N(C)C)CC4)nc3N(CC)C2=O)c1Cl
InChIInChI=1S/C25H34ClFN6O3/c1-6-32-23-15(13-28-24(30-23)29-16-8-10-17(11-9-16)31(3)4)14-33(25(32)34)22-20(26)18(36-7-2)12-19(35-5)21(22)27/h12-13,16-17H,6-11,14H2,1-5H3,(H,28,29,30)
InChIKeyCXBFWQDBMZVLLH-UHFFFAOYSA-N
XLogP4.93
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.04
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18445107) is 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CCOc1cc(OC)c(F)c(N2Cc3cnc(NC4CCC(N(C)C)CC4)nc3N(CC)C2=O)c1Cl.
What is the InChIKey of 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is CXBFWQDBMZVLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClFN6O3/c1-6-32-23-15(13-28-24(30-23)29-16-8-10-17(11-9-16)31(3)4)14-33(25(32)34)22-20(26)18(36-7-2)12-19(35-5)21(22)27/h12-13,16-17H,6-11,14H2,1-5H3,(H,28,29,30).
What are the key properties of 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 521.04 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-7-[[4-(dimethylamino)cyclohexyl]amino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18445107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).