6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one

C28H33Cl2N5O7 — CID 118295792

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=CC(=O)N1CC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NCCOCCOC)nc32)C1
InChIInChI=1S/C28H33Cl2N5O7/c1-5-22(36)34-15-18(16-34)42-9-7-35-26-17(14-32-28(33-26)31-6-8-41-11-10-38-2)12-19(27(35)37)23-24(29)20(39-3)13-21(40-4)25(23)30/h5,12-14,18H,1,6-11,15-16H2,2-4H3,(H,31,32,33)
InChIKeyYLTJSGXRTAOUCA-UHFFFAOYSA-N
MW622.51 g/mol
LogP3.27
Rot. Bonds15

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118295792) has the molecular formula C28H33Cl2N5O7 and a molecular weight of 622.51 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID118295792
Molecular FormulaC28H33Cl2N5O7
Molecular Weight622.51 g/mol
Exact Mass621.18
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC=CC(=O)N1CC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NCCOCCOC)nc32)C1
InChIInChI=1S/C28H33Cl2N5O7/c1-5-22(36)34-15-18(16-34)42-9-7-35-26-17(14-32-28(33-26)31-6-8-41-11-10-38-2)12-19(27(35)37)23-24(29)20(39-3)13-21(40-4)25(23)30/h5,12-14,18H,1,6-11,15-16H2,2-4H3,(H,31,32,33)
InChIKeyYLTJSGXRTAOUCA-UHFFFAOYSA-N
XLogP3.27
TPSA126.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one (CID 118295792) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NCCOCCOC)nc32)C1.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YLTJSGXRTAOUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N5O7/c1-5-22(36)34-15-18(16-34)42-9-7-35-26-17(14-32-28(33-26)31-6-8-41-11-10-38-2)12-19(27(35)37)23-24(29)20(39-3)13-21(40-4)25(23)30/h5,12-14,18H,1,6-11,15-16H2,2-4H3,(H,31,32,33).
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 622.51 g/mol, XLogP of 3.27, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(2-methoxyethoxy)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118295792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).