4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine

C16H21BrN4 — CID 80737681

IUPAC4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(Nc2cccc(Br)c2)c1C(C)C
InChIInChI=1S/C16H21BrN4/c1-4-8-18-15-14(11(2)3)16(20-10-19-15)21-13-7-5-6-12(17)9-13/h5-7,9-11H,4,8H2,1-3H3,(H2,18,19,20,21)
InChIKeySFWURSAYXQHYRV-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.93
Rot. Bonds6

About 4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine

4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80737681) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
PubChem CID80737681
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC Name4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(Nc2cccc(Br)c2)c1C(C)C
InChIInChI=1S/C16H21BrN4/c1-4-8-18-15-14(11(2)3)16(20-10-19-15)21-13-7-5-6-12(17)9-13/h5-7,9-11H,4,8H2,1-3H3,(H2,18,19,20,21)
InChIKeySFWURSAYXQHYRV-UHFFFAOYSA-N
XLogP4.93
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine (CID 80737681) is 4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(Nc2cccc(Br)c2)c1C(C)C.
What is the InChIKey of 4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is SFWURSAYXQHYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4/c1-4-8-18-15-14(11(2)3)16(20-10-19-15)21-13-7-5-6-12(17)9-13/h5-7,9-11H,4,8H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine?
4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 349.28 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80737681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).