1-[2-amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea

C21H26N6O — CID 5329122

IUPAC1-[2-amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
SMILESCc1cc(C)c(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c(C)c1
InChIInChI=1S/C21H26N6O/c1-11-7-12(2)16(13(3)8-11)15-9-14-10-23-19(22)25-17(14)24-18(15)26-20(28)27-21(4,5)6/h7-10H,1-6H3,(H4,22,23,24,25,26,27,28)
InChIKeySMLFOSIGUQORAV-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.12
Rot. Bonds2

About 1-[2-amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea

1-[2-amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea (PubChem CID 5329122) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[2-amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[2-amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
PubChem CID5329122
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1-[2-amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
SMILESCc1cc(C)c(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c(C)c1
InChIInChI=1S/C21H26N6O/c1-11-7-12(2)16(13(3)8-11)15-9-14-10-23-19(22)25-17(14)24-18(15)26-20(28)27-21(4,5)6/h7-10H,1-6H3,(H4,22,23,24,25,26,27,28)
InChIKeySMLFOSIGUQORAV-UHFFFAOYSA-N
XLogP4.12
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
The IUPAC name of 1-[2-amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea (CID 5329122) is 1-[2-amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[2-amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
The canonical SMILES for 1-[2-amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea is Cc1cc(C)c(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c(C)c1.
What is the InChIKey of 1-[2-amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
The InChIKey is SMLFOSIGUQORAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-11-7-12(2)16(13(3)8-11)15-9-14-10-23-19(22)25-17(14)24-18(15)26-20(28)27-21(4,5)6/h7-10H,1-6H3,(H4,22,23,24,25,26,27,28).
What are the key properties of 1-[2-amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
1-[2-amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea has a molecular weight of 378.48 g/mol, XLogP of 4.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea is sourced from PubChem (CID 5329122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).