4-chloro-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine

C6H6ClN3 — CID 69020836

IUPAC4-chloro-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine
SMILESClC1=NC=NC2NC=CC12
InChIInChI=1S/C6H6ClN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-4,6,8H
InChIKeyVHDXHFAKNXCURW-UHFFFAOYSA-N
MW155.59 g/mol
LogP0.72
Rot. Bonds

About 4-chloro-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine

4-chloro-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine (PubChem CID 69020836) has the molecular formula C6H6ClN3 and a molecular weight of 155.59 g/mol. Its IUPAC name is 4-chloro-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine
PubChem CID69020836
Molecular FormulaC6H6ClN3
Molecular Weight155.59 g/mol
Exact Mass155.03
IUPAC Name4-chloro-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine
SMILESClC1=NC=NC2NC=CC12
InChIInChI=1S/C6H6ClN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-4,6,8H
InChIKeyVHDXHFAKNXCURW-UHFFFAOYSA-N
XLogP0.72
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.59
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine (CID 69020836) is 4-chloro-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine is ClC1=NC=NC2NC=CC12.
What is the InChIKey of 4-chloro-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine?
The InChIKey is VHDXHFAKNXCURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-4,6,8H.
What are the key properties of 4-chloro-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine?
4-chloro-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine has a molecular weight of 155.59 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 69020836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).