ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde

C17H22FN3O — CID 143766010

IUPACethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde
SMILESCC.CNc1nc(-c2ccc(F)cc2)c(C=O)c(C(C)C)n1
InChIInChI=1S/C15H16FN3O.C2H6/c1-9(2)13-12(8-20)14(19-15(17-3)18-13)10-4-6-11(16)7-5-10;1-2/h4-9H,1-3H3,(H,17,18,19);1-2H3
InChIKeyNQBLSOFCAIXOOA-UHFFFAOYSA-N
MW303.38 g/mol
LogP4.29
Rot. Bonds4

About ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde

ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde (PubChem CID 143766010) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Nameethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde
PubChem CID143766010
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Nameethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde
SMILESCC.CNc1nc(-c2ccc(F)cc2)c(C=O)c(C(C)C)n1
InChIInChI=1S/C15H16FN3O.C2H6/c1-9(2)13-12(8-20)14(19-15(17-3)18-13)10-4-6-11(16)7-5-10;1-2/h4-9H,1-3H3,(H,17,18,19);1-2H3
InChIKeyNQBLSOFCAIXOOA-UHFFFAOYSA-N
XLogP4.29
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carbaldehyde
CID 141264247
(E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile
CID 137473192
ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate
CID 19784633
4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 157369073
N'-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N'-methylmethanedisulfonamide
CID 143348054
tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 69050207
5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-ylpyridine-3-carbaldehyde
CID 21471309
1-[4-(4-fluorophenyl)-5-(3-oxoprop-1-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 123707101
3-[4-(4-fluorophenyl)-2-(4-methylphenyl)-6-propan-2-ylpyrimidin-5-yl]prop-2-enal
CID 54526258
(E)-3-[4-(4-fluorophenyl)-5-[(E)-3-oxoprop-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]prop-2-enal
CID 15924228
(E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid
CID 122444882
4-(4-fluorophenyl)-N-methylquinazolin-2-amine
CID 156576968

Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde?
The IUPAC name of ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde (CID 143766010) is ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde.
What is the SMILES notation for ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde?
The canonical SMILES for ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde is CC.CNc1nc(-c2ccc(F)cc2)c(C=O)c(C(C)C)n1.
What is the InChIKey of ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde?
The InChIKey is NQBLSOFCAIXOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O.C2H6/c1-9(2)13-12(8-20)14(19-15(17-3)18-13)10-4-6-11(16)7-5-10;1-2/h4-9H,1-3H3,(H,17,18,19);1-2H3.
What are the key properties of ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde?
ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde has a molecular weight of 303.38 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 143766010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).