5-bromo-2-N,4-N-dimethyl-2-N-[(1S)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine

C13H16BrN5 — CID 99631936

IUPAC5-bromo-2-N,4-N-dimethyl-2-N-[(1S)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine
SMILESCNc1nc(N(C)[C@@H](C)c2ccccn2)ncc1Br
InChIInChI=1S/C13H16BrN5/c1-9(11-6-4-5-7-16-11)19(3)13-17-8-10(14)12(15-2)18-13/h4-9H,1-3H3,(H,15,17,18)/t9-/m0/s1
InChIKeyNRPXAKORANOWIV-VIFPVBQESA-N
MW322.21 g/mol
LogP2.87
Rot. Bonds4

About 5-bromo-2-N,4-N-dimethyl-2-N-[(1S)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine

5-bromo-2-N,4-N-dimethyl-2-N-[(1S)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine (PubChem CID 99631936) has the molecular formula C13H16BrN5 and a molecular weight of 322.21 g/mol. Its IUPAC name is 5-bromo-2-N,4-N-dimethyl-2-N-[(1S)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N,4-N-dimethyl-2-N-[(1S)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine
PubChem CID99631936
Molecular FormulaC13H16BrN5
Molecular Weight322.21 g/mol
Exact Mass321.06
IUPAC Name5-bromo-2-N,4-N-dimethyl-2-N-[(1S)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine
SMILESCNc1nc(N(C)[C@@H](C)c2ccccn2)ncc1Br
InChIInChI=1S/C13H16BrN5/c1-9(11-6-4-5-7-16-11)19(3)13-17-8-10(14)12(15-2)18-13/h4-9H,1-3H3,(H,15,17,18)/t9-/m0/s1
InChIKeyNRPXAKORANOWIV-VIFPVBQESA-N
XLogP2.87
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N,4-N-dimethyl-2-N-[(1S)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N,4-N-dimethyl-2-N-[(1S)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine (CID 99631936) is 5-bromo-2-N,4-N-dimethyl-2-N-[(1S)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N,4-N-dimethyl-2-N-[(1S)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N,4-N-dimethyl-2-N-[(1S)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine is CNc1nc(N(C)[C@@H](C)c2ccccn2)ncc1Br.
What is the InChIKey of 5-bromo-2-N,4-N-dimethyl-2-N-[(1S)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine?
The InChIKey is NRPXAKORANOWIV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16BrN5/c1-9(11-6-4-5-7-16-11)19(3)13-17-8-10(14)12(15-2)18-13/h4-9H,1-3H3,(H,15,17,18)/t9-/m0/s1.
What are the key properties of 5-bromo-2-N,4-N-dimethyl-2-N-[(1S)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine?
5-bromo-2-N,4-N-dimethyl-2-N-[(1S)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine has a molecular weight of 322.21 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N,4-N-dimethyl-2-N-[(1S)-1-pyridin-2-ylethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 99631936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).