2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline

C19H24FN5O — CID 123212162

IUPAC2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
SMILES[H]/N=C(\c1cc(N2CCC(CF)C2)ncn1)c1cc(OC(C)C)ccc1N
InChIInChI=1S/C19H24FN5O/c1-12(2)26-14-3-4-16(21)15(7-14)19(22)17-8-18(24-11-23-17)25-6-5-13(9-20)10-25/h3-4,7-8,11-13,22H,5-6,9-10,21H2,1-2H3/b22-19-
InChIKeyMQHVPMYJOQGKFQ-QOCHGBHMSA-N
MW357.43 g/mol
LogP3.06
Rot. Bonds6

About 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline

2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline (PubChem CID 123212162) has the molecular formula C19H24FN5O and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
PubChem CID123212162
Molecular FormulaC19H24FN5O
Molecular Weight357.43 g/mol
Exact Mass357.20
IUPAC Name2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
SMILES[H]/N=C(\c1cc(N2CCC(CF)C2)ncn1)c1cc(OC(C)C)ccc1N
InChIInChI=1S/C19H24FN5O/c1-12(2)26-14-3-4-16(21)15(7-14)19(22)17-8-18(24-11-23-17)25-6-5-13(9-20)10-25/h3-4,7-8,11-13,22H,5-6,9-10,21H2,1-2H3/b22-19-
InChIKeyMQHVPMYJOQGKFQ-QOCHGBHMSA-N
XLogP3.06
TPSA88.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Zotiraciclib
CID 16739650
6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329484
N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 943137
5-[(1E)-(ethoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 16066844
5-[(1E)-(methoxyimino)methyl]-6-[(1-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646048
5-[(1E)-(methoxyimino)methyl]-6-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646049
6-[(6-fluoro-1H-indol-5-yl)oxy]-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646052
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-(propoxyimino)methyl]pyrimidin-4-amine
CID 23646053
5-[(1E)-(butoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646054
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-[(prop-2-en-1-yloxy)imino]methyl]pyrimidin-4-amine
CID 23646055
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-[(prop-2-yn-1-yloxy)imino]methyl]pyrimidin-4-amine
CID 23646056
5-[(1E)-[(cyclohexylmethoxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646057

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline?
The IUPAC name of 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline (CID 123212162) is 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline?
The canonical SMILES for 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline is [H]/N=C(\c1cc(N2CCC(CF)C2)ncn1)c1cc(OC(C)C)ccc1N.
What is the InChIKey of 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline?
The InChIKey is MQHVPMYJOQGKFQ-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H24FN5O/c1-12(2)26-14-3-4-16(21)15(7-14)19(22)17-8-18(24-11-23-17)25-6-5-13(9-20)10-25/h3-4,7-8,11-13,22H,5-6,9-10,21H2,1-2H3/b22-19-.
What are the key properties of 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline?
2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline has a molecular weight of 357.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 123212162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).