5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine

C15H27BrN4 — CID 80810000

IUPAC5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine
SMILESCCCCCN(c1nc(NCCC)ncc1Br)C(C)C
InChIInChI=1S/C15H27BrN4/c1-5-7-8-10-20(12(3)4)14-13(16)11-18-15(19-14)17-9-6-2/h11-12H,5-10H2,1-4H3,(H,17,18,19)
InChIKeyKOTPMHYDRNVJQL-UHFFFAOYSA-N
MW343.31 g/mol
LogP4.47
Rot. Bonds9

About 5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine

5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80810000) has the molecular formula C15H27BrN4 and a molecular weight of 343.31 g/mol. Its IUPAC name is 5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine
PubChem CID80810000
Molecular FormulaC15H27BrN4
Molecular Weight343.31 g/mol
Exact Mass342.14
IUPAC Name5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine
SMILESCCCCCN(c1nc(NCCC)ncc1Br)C(C)C
InChIInChI=1S/C15H27BrN4/c1-5-7-8-10-20(12(3)4)14-13(16)11-18-15(19-14)17-9-6-2/h11-12H,5-10H2,1-4H3,(H,17,18,19)
InChIKeyKOTPMHYDRNVJQL-UHFFFAOYSA-N
XLogP4.47
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol
CID 80811547
5-bromo-2-N-ethyl-4-N-propan-2-yl-4-N-propylpyrimidine-2,4-diamine
CID 80774882
3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol
CID 80811125
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propan-1-ol
CID 80810049
5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565375
5-bromo-4-N-(2-ethoxyethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 81068013
3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile
CID 80806926
2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-(2,2,2-trifluoroethyl)amino]ethanol
CID 107495355
5-bromo-4-N-methyl-2-N-propyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 80788051
5-bromo-4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80788308
5-bromo-4-N-[1-(dimethylamino)propan-2-yl]-2-N-propylpyrimidine-2,4-diamine
CID 82949363
5-bromo-4-N-(cyclobutylmethyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80825500

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine (CID 80810000) is 5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine is CCCCCN(c1nc(NCCC)ncc1Br)C(C)C.
What is the InChIKey of 5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is KOTPMHYDRNVJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrN4/c1-5-7-8-10-20(12(3)4)14-13(16)11-18-15(19-14)17-9-6-2/h11-12H,5-10H2,1-4H3,(H,17,18,19).
What are the key properties of 5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine?
5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 343.31 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-pentyl-4-N-propan-2-yl-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80810000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).