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

C12H15BrN6O — CID 141037396

IUPAC1-(2-amino-6-bromopyrido[2,3-d]pyrimidin-7-yl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1Br
InChIInChI=1S/C12H15BrN6O/c1-12(2,3)19-11(20)18-9-7(13)4-6-5-15-10(14)17-8(6)16-9/h4-5H,1-3H3,(H4,14,15,16,17,18,19,20)
InChIKeyJQQSXNZXIGKAEK-UHFFFAOYSA-N
MW339.20 g/mol
LogP2.29
Rot. Bonds1

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

1-(2-amino-6-bromopyrido[2,3-d]pyrimidin-7-yl)-3-tert-butylurea (PubChem CID 141037396) has the molecular formula C12H15BrN6O and a molecular weight of 339.20 g/mol. Its IUPAC name is 1-(2-amino-6-bromopyrido[2,3-d]pyrimidin-7-yl)-3-tert-butylurea.

Molecular Properties

Compound Name1-(2-amino-6-bromopyrido[2,3-d]pyrimidin-7-yl)-3-tert-butylurea
PubChem CID141037396
Molecular FormulaC12H15BrN6O
Molecular Weight339.20 g/mol
Exact Mass338.05
IUPAC Name1-(2-amino-6-bromopyrido[2,3-d]pyrimidin-7-yl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1Br
InChIInChI=1S/C12H15BrN6O/c1-12(2,3)19-11(20)18-9-7(13)4-6-5-15-10(14)17-8(6)16-9/h4-5H,1-3H3,(H4,14,15,16,17,18,19,20)
InChIKeyJQQSXNZXIGKAEK-UHFFFAOYSA-N
XLogP2.29
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 52.29
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-bromopyrido[2,3-d]pyrimidin-7-yl)-3-tert-butylurea?
The IUPAC name of 1-(2-amino-6-bromopyrido[2,3-d]pyrimidin-7-yl)-3-tert-butylurea (CID 141037396) is 1-(2-amino-6-bromopyrido[2,3-d]pyrimidin-7-yl)-3-tert-butylurea.
What is the SMILES notation for 1-(2-amino-6-bromopyrido[2,3-d]pyrimidin-7-yl)-3-tert-butylurea?
The canonical SMILES for 1-(2-amino-6-bromopyrido[2,3-d]pyrimidin-7-yl)-3-tert-butylurea is CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1Br.
What is the InChIKey of 1-(2-amino-6-bromopyrido[2,3-d]pyrimidin-7-yl)-3-tert-butylurea?
The InChIKey is JQQSXNZXIGKAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O/c1-12(2,3)19-11(20)18-9-7(13)4-6-5-15-10(14)17-8(6)16-9/h4-5H,1-3H3,(H4,14,15,16,17,18,19,20).
What are the key properties of 1-(2-amino-6-bromopyrido[2,3-d]pyrimidin-7-yl)-3-tert-butylurea?
1-(2-amino-6-bromopyrido[2,3-d]pyrimidin-7-yl)-3-tert-butylurea has a molecular weight of 339.20 g/mol, XLogP of 2.29, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-bromopyrido[2,3-d]pyrimidin-7-yl)-3-tert-butylurea is sourced from PubChem (CID 141037396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).