7-(4-fluorophenyl)-4-N-methyl-2-N-(4-prop-1-ynylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

C23H21FN4 — CID 58075642

IUPAC7-(4-fluorophenyl)-4-N-methyl-2-N-(4-prop-1-ynylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
SMILESCC#Cc1ccc(Nc2nc(NC)c3c(n2)C(c2ccc(F)cc2)CC3)cc1
InChIInChI=1S/C23H21FN4/c1-3-4-15-5-11-18(12-6-15)26-23-27-21-19(16-7-9-17(24)10-8-16)13-14-20(21)22(25-2)28-23/h5-12,19H,13-14H2,1-2H3,(H2,25,26,27,28)
InChIKeyXSEARDIWBABRIC-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.85
Rot. Bonds4

About 7-(4-fluorophenyl)-4-N-methyl-2-N-(4-prop-1-ynylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

7-(4-fluorophenyl)-4-N-methyl-2-N-(4-prop-1-ynylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine (PubChem CID 58075642) has the molecular formula C23H21FN4 and a molecular weight of 372.45 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-4-N-methyl-2-N-(4-prop-1-ynylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name7-(4-fluorophenyl)-4-N-methyl-2-N-(4-prop-1-ynylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
PubChem CID58075642
Molecular FormulaC23H21FN4
Molecular Weight372.45 g/mol
Exact Mass372.18
IUPAC Name7-(4-fluorophenyl)-4-N-methyl-2-N-(4-prop-1-ynylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
SMILESCC#Cc1ccc(Nc2nc(NC)c3c(n2)C(c2ccc(F)cc2)CC3)cc1
InChIInChI=1S/C23H21FN4/c1-3-4-15-5-11-18(12-6-15)26-23-27-21-19(16-7-9-17(24)10-8-16)13-14-20(21)22(25-2)28-23/h5-12,19H,13-14H2,1-2H3,(H2,25,26,27,28)
InChIKeyXSEARDIWBABRIC-UHFFFAOYSA-N
XLogP4.85
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-4-N-methyl-2-N-(4-prop-1-ynylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The IUPAC name of 7-(4-fluorophenyl)-4-N-methyl-2-N-(4-prop-1-ynylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine (CID 58075642) is 7-(4-fluorophenyl)-4-N-methyl-2-N-(4-prop-1-ynylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine.
What is the SMILES notation for 7-(4-fluorophenyl)-4-N-methyl-2-N-(4-prop-1-ynylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The canonical SMILES for 7-(4-fluorophenyl)-4-N-methyl-2-N-(4-prop-1-ynylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine is CC#Cc1ccc(Nc2nc(NC)c3c(n2)C(c2ccc(F)cc2)CC3)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-4-N-methyl-2-N-(4-prop-1-ynylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The InChIKey is XSEARDIWBABRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4/c1-3-4-15-5-11-18(12-6-15)26-23-27-21-19(16-7-9-17(24)10-8-16)13-14-20(21)22(25-2)28-23/h5-12,19H,13-14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 7-(4-fluorophenyl)-4-N-methyl-2-N-(4-prop-1-ynylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
7-(4-fluorophenyl)-4-N-methyl-2-N-(4-prop-1-ynylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine has a molecular weight of 372.45 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-4-N-methyl-2-N-(4-prop-1-ynylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).