4-[(1R)-1-phenylethyl]-1H-pyrimidine-2,4-diamine

C12H16N4 — CID 152769458

IUPAC4-[(1R)-1-phenylethyl]-1H-pyrimidine-2,4-diamine
SMILESC[C@H](c1ccccc1)C1(N)C=CNC(N)=N1
InChIInChI=1S/C12H16N4/c1-9(10-5-3-2-4-6-10)12(14)7-8-15-11(13)16-12/h2-9H,14H2,1H3,(H3,13,15,16)/t9-,12?/m1/s1
InChIKeyKCZAJEFNVWIUKL-PKEIRNPWSA-N
MW216.29 g/mol
LogP0.88
Rot. Bonds2

About 4-[(1R)-1-phenylethyl]-1H-pyrimidine-2,4-diamine

4-[(1R)-1-phenylethyl]-1H-pyrimidine-2,4-diamine (PubChem CID 152769458) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 4-[(1R)-1-phenylethyl]-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-[(1R)-1-phenylethyl]-1H-pyrimidine-2,4-diamine
PubChem CID152769458
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name4-[(1R)-1-phenylethyl]-1H-pyrimidine-2,4-diamine
SMILESC[C@H](c1ccccc1)C1(N)C=CNC(N)=N1
InChIInChI=1S/C12H16N4/c1-9(10-5-3-2-4-6-10)12(14)7-8-15-11(13)16-12/h2-9H,14H2,1H3,(H3,13,15,16)/t9-,12?/m1/s1
InChIKeyKCZAJEFNVWIUKL-PKEIRNPWSA-N
XLogP0.88
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-phenylethyl]-1H-1,3,5-triazine-2,4,6-triamine
CID 152769477
2-(1-phenylethyl)-1H-pyrazine-2,3-diamine
CID 154314670
1-(1-phenylethyl)cyclopropan-1-amine;hydrochloride
CID 138987875
4-(2-pyrazol-1-ylphenyl)-1H-pyrimidine-2,4-diamine
CID 66830222
4-(2-propylsulfonylphenyl)-1H-pyrimidine-2,4-diamine
CID 143232803
4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-diamine
CID 143492543
[(1S)-1-phenylethyl]azanium
CID 7855572
benzene;cumene
CID 157215889
1-phenylethylbenzene
CID 11918
1-phenylethylbenzene
CID 142851428
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-phenylethyl]-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-[(1R)-1-phenylethyl]-1H-pyrimidine-2,4-diamine (CID 152769458) is 4-[(1R)-1-phenylethyl]-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-[(1R)-1-phenylethyl]-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-[(1R)-1-phenylethyl]-1H-pyrimidine-2,4-diamine is C[C@H](c1ccccc1)C1(N)C=CNC(N)=N1.
What is the InChIKey of 4-[(1R)-1-phenylethyl]-1H-pyrimidine-2,4-diamine?
The InChIKey is KCZAJEFNVWIUKL-PKEIRNPWSA-N. The full InChI is InChI=1S/C12H16N4/c1-9(10-5-3-2-4-6-10)12(14)7-8-15-11(13)16-12/h2-9H,14H2,1H3,(H3,13,15,16)/t9-,12?/m1/s1.
What are the key properties of 4-[(1R)-1-phenylethyl]-1H-pyrimidine-2,4-diamine?
4-[(1R)-1-phenylethyl]-1H-pyrimidine-2,4-diamine has a molecular weight of 216.29 g/mol, XLogP of 0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-phenylethyl]-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 152769458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).