2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine

C16H21FN4 — CID 80955396

IUPAC2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(NCc2ccccc2F)nc(C(C)(C)C)n1
InChIInChI=1S/C16H21FN4/c1-16(2,3)15-20-13(18-4)9-14(21-15)19-10-11-7-5-6-8-12(11)17/h5-9H,10H2,1-4H3,(H2,18,19,20,21)
InChIKeyQGPNPXWDEBPDKP-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.57
Rot. Bonds4

About 2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine

2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine (PubChem CID 80955396) has the molecular formula C16H21FN4 and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine
PubChem CID80955396
Molecular FormulaC16H21FN4
Molecular Weight288.37 g/mol
Exact Mass288.18
IUPAC Name2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(NCc2ccccc2F)nc(C(C)(C)C)n1
InChIInChI=1S/C16H21FN4/c1-16(2,3)15-20-13(18-4)9-14(21-15)19-10-11-7-5-6-8-12(11)17/h5-9H,10H2,1-4H3,(H2,18,19,20,21)
InChIKeyQGPNPXWDEBPDKP-UHFFFAOYSA-N
XLogP3.57
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770518
N-[(2-fluorophenyl)methyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine
CID 154583347
3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65270918
2-tert-butyl-6-chloro-N-[(2-fluorophenyl)methyl]-5-methylpyrimidin-4-amine
CID 80979589
2-tert-butyl-6-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]pyrimidine-4,6-diamine
CID 80958124
2-tert-butyl-4-N-(3,4-difluorophenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80956391
6-chloro-N-[(2-fluorophenyl)methyl]-2-methylsulfanylpyrimidin-4-amine
CID 112724528
6-chloro-N-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102715459
2-tert-butyl-4-N-(3-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80955468
2-chloro-N-[(2-fluorophenyl)methyl]-6-propylpyrimidin-4-amine
CID 82460814
4-N-[(2-methoxyphenyl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80770615
4-N-[(2-chlorophenyl)methyl]-2-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80933100

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine (CID 80955396) is 2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine is CNc1cc(NCc2ccccc2F)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is QGPNPXWDEBPDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4/c1-16(2,3)15-20-13(18-4)9-14(21-15)19-10-11-7-5-6-8-12(11)17/h5-9H,10H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine?
2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 288.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80955396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).