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

C16H21FN6 — CID 90808187

IUPAC4-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine
SMILESC[C@H]1CN(c2cc(NCc3ccc(F)cc3)nc(N)n2)CCN1
InChIInChI=1S/C16H21FN6/c1-11-10-23(7-6-19-11)15-8-14(21-16(18)22-15)20-9-12-2-4-13(17)5-3-12/h2-5,8,11,19H,6-7,9-10H2,1H3,(H3,18,20,21,22)/t11-/m0/s1
InChIKeyTZPUDOZSBSLTIL-NSHDSACASA-N
MW316.38 g/mol
LogP1.61
Rot. Bonds4

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

4-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 90808187) has the molecular formula C16H21FN6 and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID90808187
Molecular FormulaC16H21FN6
Molecular Weight316.38 g/mol
Exact Mass316.18
IUPAC Name4-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine
SMILESC[C@H]1CN(c2cc(NCc3ccc(F)cc3)nc(N)n2)CCN1
InChIInChI=1S/C16H21FN6/c1-11-10-23(7-6-19-11)15-8-14(21-16(18)22-15)20-9-12-2-4-13(17)5-3-12/h2-5,8,11,19H,6-7,9-10H2,1H3,(H3,18,20,21,22)/t11-/m0/s1
InChIKeyTZPUDOZSBSLTIL-NSHDSACASA-N
XLogP1.61
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine (CID 90808187) is 4-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine is C[C@H]1CN(c2cc(NCc3ccc(F)cc3)nc(N)n2)CCN1.
What is the InChIKey of 4-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is TZPUDOZSBSLTIL-NSHDSACASA-N. The full InChI is InChI=1S/C16H21FN6/c1-11-10-23(7-6-19-11)15-8-14(21-16(18)22-15)20-9-12-2-4-13(17)5-3-12/h2-5,8,11,19H,6-7,9-10H2,1H3,(H3,18,20,21,22)/t11-/m0/s1.
What are the key properties of 4-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine?
4-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 316.38 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluorophenyl)methyl]-6-[(3S)-3-methylpiperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90808187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).