acetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane

C22H27ClN4O3 — CID 142161237

IUPACacetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane
SMILESC#C.CC.Cn1c(=O)c(Oc2ccc(Cl)cc2)cc2cnc(NCC(C)(C)O)nc21
InChIInChI=1S/C18H19ClN4O3.C2H6.C2H2/c1-18(2,25)10-21-17-20-9-11-8-14(16(24)23(3)15(11)22-17)26-13-6-4-12(19)5-7-13;2*1-2/h4-9,25H,10H2,1-3H3,(H,20,21,22);1-2H3;1-2H
InChIKeyRBACHLOLUJPRDK-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.23
Rot. Bonds5

About acetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane

acetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane (PubChem CID 142161237) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is acetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane.

Molecular Properties

Compound Nameacetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane
PubChem CID142161237
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Nameacetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane
SMILESC#C.CC.Cn1c(=O)c(Oc2ccc(Cl)cc2)cc2cnc(NCC(C)(C)O)nc21
InChIInChI=1S/C18H19ClN4O3.C2H6.C2H2/c1-18(2,25)10-21-17-20-9-11-8-14(16(24)23(3)15(11)22-17)26-13-6-4-12(19)5-7-13;2*1-2/h4-9,25H,10H2,1-3H3,(H,20,21,22);1-2H3;1-2H
InChIKeyRBACHLOLUJPRDK-UHFFFAOYSA-N
XLogP4.23
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
CID 20626968
2-(ethylamino)-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626992
6-(2-fluorophenoxy)-8-methyl-2-(pyridin-2-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 23434556
6-(2-fluorophenoxy)-8-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 20626942
6-(2-fluorophenoxy)-8-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
CID 20626946
6-(4-chlorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;4-(methylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;methyl 2-(4-chlorophenoxy)acetate
CID 162061140
8-methyl-2-(oxan-4-ylamino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one
CID 23434577
8-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 155347843
8-methyl-2-(oxan-4-ylamino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162321776
6-(2-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenoxy)-8-methyl-2-(2-phenylethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 159285545
6-(2,4-difluorophenoxy)-8-methyl-2-[[(2R)-1-(tetrazol-2-yl)propan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 44517632
6-(2-fluorophenoxy)-8-methyl-2-[(2-morpholin-4-yl-2-pyridin-4-ylethyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 20626940

Frequently Asked Questions

What is the IUPAC name of acetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane?
The IUPAC name of acetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane (CID 142161237) is acetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane.
What is the SMILES notation for acetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane?
The canonical SMILES for acetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane is C#C.CC.Cn1c(=O)c(Oc2ccc(Cl)cc2)cc2cnc(NCC(C)(C)O)nc21.
What is the InChIKey of acetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane?
The InChIKey is RBACHLOLUJPRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3.C2H6.C2H2/c1-18(2,25)10-21-17-20-9-11-8-14(16(24)23(3)15(11)22-17)26-13-6-4-12(19)5-7-13;2*1-2/h4-9,25H,10H2,1-3H3,(H,20,21,22);1-2H3;1-2H.
What are the key properties of acetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane?
acetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane has a molecular weight of 430.94 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;6-(4-chlorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane is sourced from PubChem (CID 142161237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).