[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine

C22H28FN5O — CID 123511335

IUPAC[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine
SMILES[H]/N=C(/c1ccc(F)c(OC2(C)CC2)c1)c1cc(N2CCN(CCC)CC2)ncn1
InChIInChI=1S/C22H28FN5O/c1-3-8-27-9-11-28(12-10-27)20-14-18(25-15-26-20)21(24)16-4-5-17(23)19(13-16)29-22(2)6-7-22/h4-5,13-15,24H,3,6-12H2,1-2H3/b24-21-
InChIKeySECDOYFNMHTQTM-FLFQWRMESA-N
MW397.50 g/mol
LogP3.50
Rot. Bonds7

About [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine

[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine (PubChem CID 123511335) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine.

Molecular Properties

Compound Name[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine
PubChem CID123511335
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine
SMILES[H]/N=C(/c1ccc(F)c(OC2(C)CC2)c1)c1cc(N2CCN(CCC)CC2)ncn1
InChIInChI=1S/C22H28FN5O/c1-3-8-27-9-11-28(12-10-27)20-14-18(25-15-26-20)21(24)16-4-5-17(23)19(13-16)29-22(2)6-7-22/h4-5,13-15,24H,3,6-12H2,1-2H3/b24-21-
InChIKeySECDOYFNMHTQTM-FLFQWRMESA-N
XLogP3.50
TPSA65.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Zotiraciclib
CID 16739650
Enecadin
CID 6433114
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
4-(4-Fluorophenyl)-2-methyl-6-(5-piperidinopentyloxy)pyrimidine hydrochloride
CID 9800750
6-(2-Methoxyphenyl)-N~4~,N~4~-Bis[(Pyridin-2-Yl)methyl]pyrimidine-2,4-Diamine
CID 124220260
6-(4-Methoxyphenyl)-N~4~-Octylpyrimidine-2,4-Diamine
CID 75815438
3-Fluoropropyl 4-[4-(2-pyridinyl)-2-pyrimidinyl]phenyl ether
CID 4673337
N-(1-(4-(4-fluorophenoxy)phenyl)propyl)-6-methylpyrimidin-4-amine
CID 16076208
4-Pyrimidinamine, N-[1-[4-(4-fluorophenoxy)phenyl]propyl]-6-propyl-
CID 16076209
N-[1-[4-(4-fluorophenoxy)phenyl]propyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 16076210
2-(2-Pyridinyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine
CID 1475724
N-(4-fluorophenyl)-6-(2-methoxyphenyl)pyrimidin-4-amine
CID 3234968

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine?
The IUPAC name of [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine (CID 123511335) is [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine.
What is the SMILES notation for [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine?
The canonical SMILES for [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine is [H]/N=C(/c1ccc(F)c(OC2(C)CC2)c1)c1cc(N2CCN(CCC)CC2)ncn1.
What is the InChIKey of [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine?
The InChIKey is SECDOYFNMHTQTM-FLFQWRMESA-N. The full InChI is InChI=1S/C22H28FN5O/c1-3-8-27-9-11-28(12-10-27)20-14-18(25-15-26-20)21(24)16-4-5-17(23)19(13-16)29-22(2)6-7-22/h4-5,13-15,24H,3,6-12H2,1-2H3/b24-21-.
What are the key properties of [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine?
[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine has a molecular weight of 397.50 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]methanimine is sourced from PubChem (CID 123511335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).