5-[(3-fluorophenyl)methyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine

C16H21FN6 — CID 67156878

IUPAC5-[(3-fluorophenyl)methyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine
SMILESC[C@@H]1CN(c2nc(N)nc(N)c2Cc2cccc(F)c2)CCN1
InChIInChI=1S/C16H21FN6/c1-10-9-23(6-5-20-10)15-13(14(18)21-16(19)22-15)8-11-3-2-4-12(17)7-11/h2-4,7,10,20H,5-6,8-9H2,1H3,(H4,18,19,21,22)/t10-/m1/s1
InChIKeyCWUDSGQSDYHSNA-SNVBAGLBSA-N
MW316.38 g/mol
LogP1.17
Rot. Bonds3

About 5-[(3-fluorophenyl)methyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine

5-[(3-fluorophenyl)methyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 67156878) has the molecular formula C16H21FN6 and a molecular weight of 316.38 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID67156878
Molecular FormulaC16H21FN6
Molecular Weight316.38 g/mol
Exact Mass316.18
IUPAC Name5-[(3-fluorophenyl)methyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine
SMILESC[C@@H]1CN(c2nc(N)nc(N)c2Cc2cccc(F)c2)CCN1
InChIInChI=1S/C16H21FN6/c1-10-9-23(6-5-20-10)15-13(14(18)21-16(19)22-15)8-11-3-2-4-12(17)7-11/h2-4,7,10,20H,5-6,8-9H2,1H3,(H4,18,19,21,22)/t10-/m1/s1
InChIKeyCWUDSGQSDYHSNA-SNVBAGLBSA-N
XLogP1.17
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(3-fluorophenyl)propan-2-yl]-3-methylpiperazine
CID 114832354
(3R)-1-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797761
1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine
CID 119981962
4-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine
CID 90808187
1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797400
1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
CID 102799010
1-(3-fluoro-2-pyridinyl)-3-methylpiperazine
CID 62734907
8-bromo-4-[(3S)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 24946004
1-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
CID 102792860
5-[(3-fluorophenyl)methyl]-2-piperazin-1-ylpyrimidine
CID 117224214
1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798395
1-[(3S)-3-methylpiperazin-1-yl]isoquinoline
CID 104977385

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine (CID 67156878) is 5-[(3-fluorophenyl)methyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine is C[C@@H]1CN(c2nc(N)nc(N)c2Cc2cccc(F)c2)CCN1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is CWUDSGQSDYHSNA-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21FN6/c1-10-9-23(6-5-20-10)15-13(14(18)21-16(19)22-15)8-11-3-2-4-12(17)7-11/h2-4,7,10,20H,5-6,8-9H2,1H3,(H4,18,19,21,22)/t10-/m1/s1.
What are the key properties of 5-[(3-fluorophenyl)methyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine?
5-[(3-fluorophenyl)methyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 316.38 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 67156878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).