1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea

C23H20N6O4 — CID 11385235

IUPAC1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea
SMILESCC1(C)Oc2ccc(NC(=O)Nc3ccc(-n4ccc(=O)c5c(N)ncnc54)cc3)cc2O1
InChIInChI=1S/C23H20N6O4/c1-23(2)32-17-8-5-14(11-18(17)33-23)28-22(31)27-13-3-6-15(7-4-13)29-10-9-16(30)19-20(24)25-12-26-21(19)29/h3-12H,1-2H3,(H2,24,25,26)(H2,27,28,31)
InChIKeySEBVMFIHFBJSIV-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.51
Rot. Bonds3

About 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea

1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea (PubChem CID 11385235) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea
PubChem CID11385235
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea
SMILESCC1(C)Oc2ccc(NC(=O)Nc3ccc(-n4ccc(=O)c5c(N)ncnc54)cc3)cc2O1
InChIInChI=1S/C23H20N6O4/c1-23(2)32-17-8-5-14(11-18(17)33-23)28-22(31)27-13-3-6-15(7-4-13)29-10-9-16(30)19-20(24)25-12-26-21(19)29/h3-12H,1-2H3,(H2,24,25,26)(H2,27,28,31)
InChIKeySEBVMFIHFBJSIV-UHFFFAOYSA-N
XLogP3.51
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11339648
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11487494
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2-fluorophenyl)urea
CID 11406634
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,4-difluorophenyl)urea
CID 11395695
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[2-fluoro-6-(trifluoromethyl)phenyl]urea
CID 11178601
4-amino-8-phenylpyrido[2,3-d]pyrimidin-5-one
CID 68561547
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[6-[2-(3-methoxypropylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]urea
CID 68560080
4-amino-8-(4-nitrosophenyl)pyrido[2,3-d]pyrimidin-5-one
CID 143128155
2-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanamide
CID 43700348
N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-cyanobenzenesulfonamide
CID 11676077
N-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-2-chloro-5-(trifluoromethyl)benzenesulfonamide
CID 11569537
4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992760

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea?
The IUPAC name of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea (CID 11385235) is 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea.
What is the SMILES notation for 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea?
The canonical SMILES for 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea is CC1(C)Oc2ccc(NC(=O)Nc3ccc(-n4ccc(=O)c5c(N)ncnc54)cc3)cc2O1.
What is the InChIKey of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea?
The InChIKey is SEBVMFIHFBJSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-23(2)32-17-8-5-14(11-18(17)33-23)28-22(31)27-13-3-6-15(7-4-13)29-10-9-16(30)19-20(24)25-12-26-21(19)29/h3-12H,1-2H3,(H2,24,25,26)(H2,27,28,31).
What are the key properties of 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea?
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea has a molecular weight of 444.45 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-(2,2-dimethyl-1,3-benzodioxol-5-yl)urea is sourced from PubChem (CID 11385235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).