3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione

C20H21IN4O2 — CID 143720146

IUPAC3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1cnc2c(c1)c(=O)n(C1CCC(N)CC1)c(=O)n2-c1cccc(I)c1
InChIInChI=1S/C20H21IN4O2/c1-12-9-17-18(23-11-12)24(16-4-2-3-13(21)10-16)20(27)25(19(17)26)15-7-5-14(22)6-8-15/h2-4,9-11,14-15H,5-8,22H2,1H3
InChIKeyYZQUBTWYPHOIKM-UHFFFAOYSA-N
MW476.32 g/mol
LogP2.90
Rot. Bonds2

About 3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione

3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 143720146) has the molecular formula C20H21IN4O2 and a molecular weight of 476.32 g/mol. Its IUPAC name is 3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID143720146
Molecular FormulaC20H21IN4O2
Molecular Weight476.32 g/mol
Exact Mass476.07
IUPAC Name3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1cnc2c(c1)c(=O)n(C1CCC(N)CC1)c(=O)n2-c1cccc(I)c1
InChIInChI=1S/C20H21IN4O2/c1-12-9-17-18(23-11-12)24(16-4-2-3-13(21)10-16)20(27)25(19(17)26)15-7-5-14(22)6-8-15/h2-4,9-11,14-15H,5-8,22H2,1H3
InChIKeyYZQUBTWYPHOIKM-UHFFFAOYSA-N
XLogP2.90
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminocyclohexyl)-6-fluoro-1-(3-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 70293396
N-[4-[6-fluoro-1-(3-iodophenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-5-methyl-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide
CID 70294981
6-methyl-3-[4-(methylamino)cyclohexyl]-1-[3-[2-(morpholin-4-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 143720245
tert-butyl N-[4-[6-methyl-2,4-dioxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate
CID 143720063
(Z)-2-amino-N-[4-[1-(3-benzylphenyl)-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(2H-pyridin-1-yl)prop-2-enamide
CID 143720200
methyl 3-[6-fluoro-3-[4-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
CID 15952984
N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide
CID 15952877
1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060926
[4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate
CID 172838840
methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
CID 66823935
1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
CID 92990658
ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46061347

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione (CID 143720146) is 3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione is Cc1cnc2c(c1)c(=O)n(C1CCC(N)CC1)c(=O)n2-c1cccc(I)c1.
What is the InChIKey of 3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is YZQUBTWYPHOIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN4O2/c1-12-9-17-18(23-11-12)24(16-4-2-3-13(21)10-16)20(27)25(19(17)26)15-7-5-14(22)6-8-15/h2-4,9-11,14-15H,5-8,22H2,1H3.
What are the key properties of 3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione?
3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 476.32 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminocyclohexyl)-1-(3-iodophenyl)-6-methylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 143720146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).