5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide

C14H22BrN5O — CID 102563882

IUPAC5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide
SMILESCC(CNC(=O)c1ncncc1Br)CN1CCN(C)CC1
InChIInChI=1S/C14H22BrN5O/c1-11(9-20-5-3-19(2)4-6-20)7-17-14(21)13-12(15)8-16-10-18-13/h8,10-11H,3-7,9H2,1-2H3,(H,17,21)
InChIKeyBYLHDCXPKWYIKS-UHFFFAOYSA-N
MW356.27 g/mol
LogP0.85
Rot. Bonds5

About 5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide

5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide (PubChem CID 102563882) has the molecular formula C14H22BrN5O and a molecular weight of 356.27 g/mol. Its IUPAC name is 5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide
PubChem CID102563882
Molecular FormulaC14H22BrN5O
Molecular Weight356.27 g/mol
Exact Mass355.10
IUPAC Name5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide
SMILESCC(CNC(=O)c1ncncc1Br)CN1CCN(C)CC1
InChIInChI=1S/C14H22BrN5O/c1-11(9-20-5-3-19(2)4-6-20)7-17-14(21)13-12(15)8-16-10-18-13/h8,10-11H,3-7,9H2,1-2H3,(H,17,21)
InChIKeyBYLHDCXPKWYIKS-UHFFFAOYSA-N
XLogP0.85
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-({5-bromo-2-[(propan-2-yl)amino]pyrimidin-4-yl}formamido)-N-methylpropanamide
CID 136589020
1-[4-(5-Bromopyrimidine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 99801807
5-bromo-N-[(2S)-2-cyanopropyl]-N-ethylpyrimidine-4-carboxamide
CID 100742793
(5-Bromopyrimidin-4-yl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 102563881
(2-cyclopropylpyrimidin-4-yl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 120108593
[5-bromo-2-(propan-2-ylamino)pyrimidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
CID 138017161
5-bromo-2-cyclopropyl-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrimidine-4-carboxamide
CID 164643278
(5-Bromopyrimidin-4-yl)-(3,3-difluoroazetidin-1-yl)methanone
CID 142620773
4-[5-Bromo-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one
CID 142746843
1-(5-Fluoro-2-piperazin-1-ylpyrimidine-4-carbonyl)azetidine-3-carbonitrile
CID 168806670
5-fluoro-N-propan-2-ylpyrimidine-4-carboxamide
CID 174282215
N-(cyclopropylmethyl)-5-fluoro-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 57387770

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide (CID 102563882) is 5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide is CC(CNC(=O)c1ncncc1Br)CN1CCN(C)CC1.
What is the InChIKey of 5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide?
The InChIKey is BYLHDCXPKWYIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN5O/c1-11(9-20-5-3-19(2)4-6-20)7-17-14(21)13-12(15)8-16-10-18-13/h8,10-11H,3-7,9H2,1-2H3,(H,17,21).
What are the key properties of 5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide?
5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide has a molecular weight of 356.27 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 102563882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).