1-[(5-bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol

C13H22BrN5O — CID 91642594

IUPAC1-[(5-bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(CC(O)CN(C)c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H22BrN5O/c1-17-3-5-19(6-4-17)10-12(20)9-18(2)13-15-7-11(14)8-16-13/h7-8,12,20H,3-6,9-10H2,1-2H3
InChIKeyYGABKZNGZUPPGM-UHFFFAOYSA-N
MW344.26 g/mol
LogP0.28
Rot. Bonds5

About 1-[(5-bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol

1-[(5-bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 91642594) has the molecular formula C13H22BrN5O and a molecular weight of 344.26 g/mol. Its IUPAC name is 1-[(5-bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(5-bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID91642594
Molecular FormulaC13H22BrN5O
Molecular Weight344.26 g/mol
Exact Mass343.10
IUPAC Name1-[(5-bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(CC(O)CN(C)c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H22BrN5O/c1-17-3-5-19(6-4-17)10-12(20)9-18(2)13-15-7-11(14)8-16-13/h7-8,12,20H,3-6,9-10H2,1-2H3
InChIKeyYGABKZNGZUPPGM-UHFFFAOYSA-N
XLogP0.28
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[(5-bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 91642594) is 1-[(5-bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(5-bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[(5-bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol is CN1CCN(CC(O)CN(C)c2ncc(Br)cn2)CC1.
What is the InChIKey of 1-[(5-bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is YGABKZNGZUPPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN5O/c1-17-3-5-19(6-4-17)10-12(20)9-18(2)13-15-7-11(14)8-16-13/h7-8,12,20H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[(5-bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
1-[(5-bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 344.26 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromopyrimidin-2-yl)-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 91642594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).