2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide

C12H20BrN5O — CID 106347577

IUPAC2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide
SMILESCCCNc1ncc(Br)c(NC(C(N)=O)C(C)C)n1
InChIInChI=1S/C12H20BrN5O/c1-4-5-15-12-16-6-8(13)11(18-12)17-9(7(2)3)10(14)19/h6-7,9H,4-5H2,1-3H3,(H2,14,19)(H2,15,16,17,18)
InChIKeyBWJHTVMUTVPREI-UHFFFAOYSA-N
MW330.23 g/mol
LogP1.98
Rot. Bonds7

About 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide

2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide (PubChem CID 106347577) has the molecular formula C12H20BrN5O and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide
PubChem CID106347577
Molecular FormulaC12H20BrN5O
Molecular Weight330.23 g/mol
Exact Mass329.09
IUPAC Name2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide
SMILESCCCNc1ncc(Br)c(NC(C(N)=O)C(C)C)n1
InChIInChI=1S/C12H20BrN5O/c1-4-5-15-12-16-6-8(13)11(18-12)17-9(7(2)3)10(14)19/h6-7,9H,4-5H2,1-3H3,(H2,14,19)(H2,15,16,17,18)
InChIKeyBWJHTVMUTVPREI-UHFFFAOYSA-N
XLogP1.98
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 83179478
2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
CID 80843445
3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-2,2-dimethylpropanamide
CID 106280543
2-[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]-3-methylbutanamide
CID 106347504
5-bromo-4-N-[1-(dimethylamino)propan-2-yl]-2-N-propylpyrimidine-2,4-diamine
CID 82949363
5-bromo-4-N-(2,3-dimethylbutyl)-2-N-propylpyrimidine-2,4-diamine
CID 80845273
5-bromo-2-N-propyl-4-N-(2,3,3-trimethylbutyl)pyrimidine-2,4-diamine
CID 83147667
5-bromo-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80769891
5-bromo-4-N-tert-butyl-2-N-propylpyrimidine-2,4-diamine
CID 80768856
5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565375
2-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80779857
5-bromo-4-N-cyclobutyl-2-N-propylpyrimidine-2,4-diamine
CID 80826452

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide (CID 106347577) is 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide is CCCNc1ncc(Br)c(NC(C(N)=O)C(C)C)n1.
What is the InChIKey of 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide?
The InChIKey is BWJHTVMUTVPREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN5O/c1-4-5-15-12-16-6-8(13)11(18-12)17-9(7(2)3)10(14)19/h6-7,9H,4-5H2,1-3H3,(H2,14,19)(H2,15,16,17,18).
What are the key properties of 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide?
2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide has a molecular weight of 330.23 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 106347577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).