2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine

C23H28ClFN4 — CID 143949309

IUPAC2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine
SMILESCC1C2CC3CC1CC(CNc1nc(NCc4ccccc4Cl)ncc1F)(C3)C2
InChIInChI=1S/C23H28ClFN4/c1-14-17-6-15-7-18(14)10-23(8-15,9-17)13-28-21-20(25)12-27-22(29-21)26-11-16-4-2-3-5-19(16)24/h2-5,12,14-15,17-18H,6-11,13H2,1H3,(H2,26,27,28,29)
InChIKeyXTOHRXIRZIROKC-UHFFFAOYSA-N
MW414.96 g/mol
LogP5.76
Rot. Bonds6

About 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine

2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine (PubChem CID 143949309) has the molecular formula C23H28ClFN4 and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine
PubChem CID143949309
Molecular FormulaC23H28ClFN4
Molecular Weight414.96 g/mol
Exact Mass414.20
IUPAC Name2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine
SMILESCC1C2CC3CC1CC(CNc1nc(NCc4ccccc4Cl)ncc1F)(C3)C2
InChIInChI=1S/C23H28ClFN4/c1-14-17-6-15-7-18(14)10-23(8-15,9-17)13-28-21-20(25)12-27-22(29-21)26-11-16-4-2-3-5-19(16)24/h2-5,12,14-15,17-18H,6-11,13H2,1H3,(H2,26,27,28,29)
InChIKeyXTOHRXIRZIROKC-UHFFFAOYSA-N
XLogP5.76
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine (CID 143949309) is 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine is CC1C2CC3CC1CC(CNc1nc(NCc4ccccc4Cl)ncc1F)(C3)C2.
What is the InChIKey of 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is XTOHRXIRZIROKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4/c1-14-17-6-15-7-18(14)10-23(8-15,9-17)13-28-21-20(25)12-27-22(29-21)26-11-16-4-2-3-5-19(16)24/h2-5,12,14-15,17-18H,6-11,13H2,1H3,(H2,26,27,28,29).
What are the key properties of 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine?
2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 414.96 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143949309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).