5-bromo-4-N,6-N-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine

C12H20BrN5 — CID 114072288

IUPAC5-bromo-4-N,6-N-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
SMILESCNc1ncnc(N(C)CC2CCN(C)C2)c1Br
InChIInChI=1S/C12H20BrN5/c1-14-11-10(13)12(16-8-15-11)18(3)7-9-4-5-17(2)6-9/h8-9H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyIYDJZDZGVSFDKW-UHFFFAOYSA-N
MW314.23 g/mol
LogP1.67
Rot. Bonds4

About 5-bromo-4-N,6-N-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine

5-bromo-4-N,6-N-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine (PubChem CID 114072288) has the molecular formula C12H20BrN5 and a molecular weight of 314.23 g/mol. Its IUPAC name is 5-bromo-4-N,6-N-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N,6-N-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
PubChem CID114072288
Molecular FormulaC12H20BrN5
Molecular Weight314.23 g/mol
Exact Mass313.09
IUPAC Name5-bromo-4-N,6-N-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
SMILESCNc1ncnc(N(C)CC2CCN(C)C2)c1Br
InChIInChI=1S/C12H20BrN5/c1-14-11-10(13)12(16-8-15-11)18(3)7-9-4-5-17(2)6-9/h8-9H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyIYDJZDZGVSFDKW-UHFFFAOYSA-N
XLogP1.67
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N,6-N-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N,6-N-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine (CID 114072288) is 5-bromo-4-N,6-N-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N,6-N-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N,6-N-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine is CNc1ncnc(N(C)CC2CCN(C)C2)c1Br.
What is the InChIKey of 5-bromo-4-N,6-N-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine?
The InChIKey is IYDJZDZGVSFDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN5/c1-14-11-10(13)12(16-8-15-11)18(3)7-9-4-5-17(2)6-9/h8-9H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 5-bromo-4-N,6-N-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine?
5-bromo-4-N,6-N-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine has a molecular weight of 314.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N,6-N-dimethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 114072288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).