methyl N'-[(2S)-1-fluoro-2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-naphthalen-2-yl]carbamimidate

C17H19FN4O — CID 163469422

IUPACmethyl N'-[(2S)-1-fluoro-2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-naphthalen-2-yl]carbamimidate
SMILESCO/C(N)=N\[C@@]1(C)CCc2c(-c3cncnc3)cccc2C1F
InChIInChI=1S/C17H19FN4O/c1-17(22-16(19)23-2)7-6-13-12(11-8-20-10-21-9-11)4-3-5-14(13)15(17)18/h3-5,8-10,15H,6-7H2,1-2H3,(H2,19,22)/t15?,17-/m0/s1
InChIKeyBVIKYJZKXAWINZ-LWKPJOBUSA-N
MW314.36 g/mol
LogP2.82
Rot. Bonds2

About methyl N'-[(2S)-1-fluoro-2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-naphthalen-2-yl]carbamimidate

methyl N'-[(2S)-1-fluoro-2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-naphthalen-2-yl]carbamimidate (PubChem CID 163469422) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl N'-[(2S)-1-fluoro-2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-naphthalen-2-yl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[(2S)-1-fluoro-2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-naphthalen-2-yl]carbamimidate
PubChem CID163469422
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Namemethyl N'-[(2S)-1-fluoro-2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-naphthalen-2-yl]carbamimidate
SMILESCO/C(N)=N\[C@@]1(C)CCc2c(-c3cncnc3)cccc2C1F
InChIInChI=1S/C17H19FN4O/c1-17(22-16(19)23-2)7-6-13-12(11-8-20-10-21-9-11)4-3-5-14(13)15(17)18/h3-5,8-10,15H,6-7H2,1-2H3,(H2,19,22)/t15?,17-/m0/s1
InChIKeyBVIKYJZKXAWINZ-LWKPJOBUSA-N
XLogP2.82
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[(2S)-1-fluoro-2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-naphthalen-2-yl]carbamimidate?
The IUPAC name of methyl N'-[(2S)-1-fluoro-2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-naphthalen-2-yl]carbamimidate (CID 163469422) is methyl N'-[(2S)-1-fluoro-2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-naphthalen-2-yl]carbamimidate.
What is the SMILES notation for methyl N'-[(2S)-1-fluoro-2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-naphthalen-2-yl]carbamimidate?
The canonical SMILES for methyl N'-[(2S)-1-fluoro-2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-naphthalen-2-yl]carbamimidate is CO/C(N)=N\[C@@]1(C)CCc2c(-c3cncnc3)cccc2C1F.
What is the InChIKey of methyl N'-[(2S)-1-fluoro-2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-naphthalen-2-yl]carbamimidate?
The InChIKey is BVIKYJZKXAWINZ-LWKPJOBUSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-17(22-16(19)23-2)7-6-13-12(11-8-20-10-21-9-11)4-3-5-14(13)15(17)18/h3-5,8-10,15H,6-7H2,1-2H3,(H2,19,22)/t15?,17-/m0/s1.
What are the key properties of methyl N'-[(2S)-1-fluoro-2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-naphthalen-2-yl]carbamimidate?
methyl N'-[(2S)-1-fluoro-2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-naphthalen-2-yl]carbamimidate has a molecular weight of 314.36 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(2S)-1-fluoro-2-methyl-5-pyrimidin-5-yl-3,4-dihydro-1H-naphthalen-2-yl]carbamimidate is sourced from PubChem (CID 163469422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).