N-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

C12H10BrClN4 — CID 117101439

IUPACN-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
SMILESClc1nc2c(c(Nc3ccc(Br)cc3)n1)CNC2
InChIInChI=1S/C12H10BrClN4/c13-7-1-3-8(4-2-7)16-11-9-5-15-6-10(9)17-12(14)18-11/h1-4,15H,5-6H2,(H,16,17,18)
InChIKeyCDRBUKKSOSGIEM-UHFFFAOYSA-N
MW325.60 g/mol
LogP3.24
Rot. Bonds2

About N-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

N-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine (PubChem CID 117101439) has the molecular formula C12H10BrClN4 and a molecular weight of 325.60 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
PubChem CID117101439
Molecular FormulaC12H10BrClN4
Molecular Weight325.60 g/mol
Exact Mass323.98
IUPAC NameN-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
SMILESClc1nc2c(c(Nc3ccc(Br)cc3)n1)CNC2
InChIInChI=1S/C12H10BrClN4/c13-7-1-3-8(4-2-7)16-11-9-5-15-6-10(9)17-12(14)18-11/h1-4,15H,5-6H2,(H,16,17,18)
InChIKeyCDRBUKKSOSGIEM-UHFFFAOYSA-N
XLogP3.24
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.60
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(3-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 117101444
4-[(2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]phenol
CID 117101998
2-chloro-N-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 117101449
N-(4-chlorophenyl)-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 117101502
2-chloro-N-(1-methylimidazol-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 141264710
4-N-(4-chlorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
CID 117101960
4-N-(4-chlorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 117102157
4-(4-bromoanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
CID 117101892
2-chloro-N-pyridin-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 115144720
N-(4-chlorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101803
2-N-(4-bromophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
CID 117101061
2-methoxy-N-(3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 117101522

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine (CID 117101439) is N-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine is Clc1nc2c(c(Nc3ccc(Br)cc3)n1)CNC2.
What is the InChIKey of N-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CDRBUKKSOSGIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN4/c13-7-1-3-8(4-2-7)16-11-9-5-15-6-10(9)17-12(14)18-11/h1-4,15H,5-6H2,(H,16,17,18).
What are the key properties of N-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
N-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine has a molecular weight of 325.60 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 117101439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).