4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine

C15H18F2N6 — CID 91407947

IUPAC4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine
SMILESCNC1CN(c2cc(NCc3c(F)cccc3F)nc(N)n2)C1
InChIInChI=1S/C15H18F2N6/c1-19-9-7-23(8-9)14-5-13(21-15(18)22-14)20-6-10-11(16)3-2-4-12(10)17/h2-5,9,19H,6-8H2,1H3,(H3,18,20,21,22)
InChIKeyVAHTZUNSZMDPNV-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.36
Rot. Bonds5

About 4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine

4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine (PubChem CID 91407947) has the molecular formula C15H18F2N6 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine
PubChem CID91407947
Molecular FormulaC15H18F2N6
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine
SMILESCNC1CN(c2cc(NCc3c(F)cccc3F)nc(N)n2)C1
InChIInChI=1S/C15H18F2N6/c1-19-9-7-23(8-9)14-5-13(21-15(18)22-14)20-6-10-11(16)3-2-4-12(10)17/h2-5,9,19H,6-8H2,1H3,(H3,18,20,21,22)
InChIKeyVAHTZUNSZMDPNV-UHFFFAOYSA-N
XLogP1.36
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine (CID 91407947) is 4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine is CNC1CN(c2cc(NCc3c(F)cccc3F)nc(N)n2)C1.
What is the InChIKey of 4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is VAHTZUNSZMDPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N6/c1-19-9-7-23(8-9)14-5-13(21-15(18)22-14)20-6-10-11(16)3-2-4-12(10)17/h2-5,9,19H,6-8H2,1H3,(H3,18,20,21,22).
What are the key properties of 4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine?
4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 320.35 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2,6-difluorophenyl)methyl]-6-[3-(methylamino)azetidin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 91407947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).