1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea

C23H27Cl2N7O2 — CID 10625317

IUPAC1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCC(C)(C)NC(=O)Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIInChI=1S/C23H27Cl2N7O2/c1-22(2,3)31-20(33)29-18-13(16-14(24)8-7-9-15(16)25)10-12-11-26-19(28-17(12)27-18)30-21(34)32-23(4,5)6/h7-11H,1-6H3,(H4,26,27,28,29,30,31,32,33,34)
InChIKeyZZEVABBPVKGWBW-UHFFFAOYSA-N
MW504.42 g/mol
LogP5.84
Rot. Bonds3

About 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea

1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 10625317) has the molecular formula C23H27Cl2N7O2 and a molecular weight of 504.42 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID10625317
Molecular FormulaC23H27Cl2N7O2
Molecular Weight504.42 g/mol
Exact Mass503.16
IUPAC Name1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCC(C)(C)NC(=O)Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIInChI=1S/C23H27Cl2N7O2/c1-22(2,3)31-20(33)29-18-13(16-14(24)8-7-9-15(16)25)10-12-11-26-19(28-17(12)27-18)30-21(34)32-23(4,5)6/h7-11H,1-6H3,(H4,26,27,28,29,30,31,32,33,34)
InChIKeyZZEVABBPVKGWBW-UHFFFAOYSA-N
XLogP5.84
TPSA120.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.42
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea (CID 10625317) is 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea is CC(C)(C)NC(=O)Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1.
What is the InChIKey of 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is ZZEVABBPVKGWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N7O2/c1-22(2,3)31-20(33)29-18-13(16-14(24)8-7-9-15(16)25)10-12-11-26-19(28-17(12)27-18)30-21(34)32-23(4,5)6/h7-11H,1-6H3,(H4,26,27,28,29,30,31,32,33,34).
What are the key properties of 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea?
1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 504.42 g/mol, XLogP of 5.84, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 10625317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).