2-[(2-bromophenyl)methyl]-5-chloro-1H-pyrimidine-2,4-diamine

C11H12BrClN4 — CID 154225030

IUPAC2-[(2-bromophenyl)methyl]-5-chloro-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(Cc2ccccc2Br)NC=C1Cl
InChIInChI=1S/C11H12BrClN4/c12-8-4-2-1-3-7(8)5-11(15)16-6-9(13)10(14)17-11/h1-4,6,16H,5,15H2,(H2,14,17)
InChIKeyXQDUWBBVGULVSU-UHFFFAOYSA-N
MW315.60 g/mol
LogP1.64
Rot. Bonds2

About 2-[(2-bromophenyl)methyl]-5-chloro-1H-pyrimidine-2,4-diamine

2-[(2-bromophenyl)methyl]-5-chloro-1H-pyrimidine-2,4-diamine (PubChem CID 154225030) has the molecular formula C11H12BrClN4 and a molecular weight of 315.60 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-5-chloro-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-5-chloro-1H-pyrimidine-2,4-diamine
PubChem CID154225030
Molecular FormulaC11H12BrClN4
Molecular Weight315.60 g/mol
Exact Mass313.99
IUPAC Name2-[(2-bromophenyl)methyl]-5-chloro-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(Cc2ccccc2Br)NC=C1Cl
InChIInChI=1S/C11H12BrClN4/c12-8-4-2-1-3-7(8)5-11(15)16-6-9(13)10(14)17-11/h1-4,6,16H,5,15H2,(H2,14,17)
InChIKeyXQDUWBBVGULVSU-UHFFFAOYSA-N
XLogP1.64
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-5-chloro-1H-pyrimidine-2,4-diamine?
The IUPAC name of 2-[(2-bromophenyl)methyl]-5-chloro-1H-pyrimidine-2,4-diamine (CID 154225030) is 2-[(2-bromophenyl)methyl]-5-chloro-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-5-chloro-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-5-chloro-1H-pyrimidine-2,4-diamine is NC1=NC(N)(Cc2ccccc2Br)NC=C1Cl.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-5-chloro-1H-pyrimidine-2,4-diamine?
The InChIKey is XQDUWBBVGULVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN4/c12-8-4-2-1-3-7(8)5-11(15)16-6-9(13)10(14)17-11/h1-4,6,16H,5,15H2,(H2,14,17).
What are the key properties of 2-[(2-bromophenyl)methyl]-5-chloro-1H-pyrimidine-2,4-diamine?
2-[(2-bromophenyl)methyl]-5-chloro-1H-pyrimidine-2,4-diamine has a molecular weight of 315.60 g/mol, XLogP of 1.64, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-5-chloro-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 154225030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).