N-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine

C16H19ClFN3 — CID 63089028

IUPACN-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine
SMILESCc1nc(-c2ccc(F)c(Cl)c2)nc(C)c1CNC(C)C
InChIInChI=1S/C16H19ClFN3/c1-9(2)19-8-13-10(3)20-16(21-11(13)4)12-5-6-15(18)14(17)7-12/h5-7,9,19H,8H2,1-4H3
InChIKeyPWNXZZBQUBJXSC-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.05
Rot. Bonds4

About N-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine

N-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine (PubChem CID 63089028) has the molecular formula C16H19ClFN3 and a molecular weight of 307.80 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine
PubChem CID63089028
Molecular FormulaC16H19ClFN3
Molecular Weight307.80 g/mol
Exact Mass307.13
IUPAC NameN-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine
SMILESCc1nc(-c2ccc(F)c(Cl)c2)nc(C)c1CNC(C)C
InChIInChI=1S/C16H19ClFN3/c1-9(2)19-8-13-10(3)20-16(21-11(13)4)12-5-6-15(18)14(17)7-12/h5-7,9,19H,8H2,1-4H3
InChIKeyPWNXZZBQUBJXSC-UHFFFAOYSA-N
XLogP4.05
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine (CID 63089028) is N-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine is Cc1nc(-c2ccc(F)c(Cl)c2)nc(C)c1CNC(C)C.
What is the InChIKey of N-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine?
The InChIKey is PWNXZZBQUBJXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3/c1-9(2)19-8-13-10(3)20-16(21-11(13)4)12-5-6-15(18)14(17)7-12/h5-7,9,19H,8H2,1-4H3.
What are the key properties of N-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine?
N-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine has a molecular weight of 307.80 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 63089028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).