4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine

C22H25FN6O — CID 19139013

IUPAC4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESCOc1ccc(N2CCN(c3ncnc(NCc4ccc(F)cc4)c3N)CC2)cc1
InChIInChI=1S/C22H25FN6O/c1-30-19-8-6-18(7-9-19)28-10-12-29(13-11-28)22-20(24)21(26-15-27-22)25-14-16-2-4-17(23)5-3-16/h2-9,15H,10-14,24H2,1H3,(H,25,26,27)
InChIKeyALXAYNLNOLDJFL-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.15
Rot. Bonds6

About 4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine

4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine (PubChem CID 19139013) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
PubChem CID19139013
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESCOc1ccc(N2CCN(c3ncnc(NCc4ccc(F)cc4)c3N)CC2)cc1
InChIInChI=1S/C22H25FN6O/c1-30-19-8-6-18(7-9-19)28-10-12-29(13-11-28)22-20(24)21(26-15-27-22)25-14-16-2-4-17(23)5-3-16/h2-9,15H,10-14,24H2,1H3,(H,25,26,27)
InChIKeyALXAYNLNOLDJFL-UHFFFAOYSA-N
XLogP3.15
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The IUPAC name of 4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine (CID 19139013) is 4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine is COc1ccc(N2CCN(c3ncnc(NCc4ccc(F)cc4)c3N)CC2)cc1.
What is the InChIKey of 4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The InChIKey is ALXAYNLNOLDJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-30-19-8-6-18(7-9-19)28-10-12-29(13-11-28)22-20(24)21(26-15-27-22)25-14-16-2-4-17(23)5-3-16/h2-9,15H,10-14,24H2,1H3,(H,25,26,27).
What are the key properties of 4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine has a molecular weight of 408.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine is sourced from PubChem (CID 19139013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).