1-ethyl-4-[6-[4-fluoro-2-(methylamino)-5-propan-2-yloxybenzenecarboximidoyl]-2,5-dihydropyrimidin-4-yl]piperazin-2-ol

C21H31FN6O2 — CID 123649389

IUPAC1-ethyl-4-[6-[4-fluoro-2-(methylamino)-5-propan-2-yloxybenzenecarboximidoyl]-2,5-dihydropyrimidin-4-yl]piperazin-2-ol
SMILES[H]/N=C(\C1=NCN=C(N2CCN(CC)C(O)C2)C1)c1cc(OC(C)C)c(F)cc1NC
InChIInChI=1S/C21H31FN6O2/c1-5-27-6-7-28(11-20(27)29)19-10-17(25-12-26-19)21(23)14-8-18(30-13(2)3)15(22)9-16(14)24-4/h8-9,13,20,23-24,29H,5-7,10-12H2,1-4H3/b23-21-
InChIKeyMKLQBBMBSFVMLB-LNVKXUELSA-N
MW418.52 g/mol
LogP2.18
Rot. Bonds6

About 1-ethyl-4-[6-[4-fluoro-2-(methylamino)-5-propan-2-yloxybenzenecarboximidoyl]-2,5-dihydropyrimidin-4-yl]piperazin-2-ol

1-ethyl-4-[6-[4-fluoro-2-(methylamino)-5-propan-2-yloxybenzenecarboximidoyl]-2,5-dihydropyrimidin-4-yl]piperazin-2-ol (PubChem CID 123649389) has the molecular formula C21H31FN6O2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-ethyl-4-[6-[4-fluoro-2-(methylamino)-5-propan-2-yloxybenzenecarboximidoyl]-2,5-dihydropyrimidin-4-yl]piperazin-2-ol.

Molecular Properties

Compound Name1-ethyl-4-[6-[4-fluoro-2-(methylamino)-5-propan-2-yloxybenzenecarboximidoyl]-2,5-dihydropyrimidin-4-yl]piperazin-2-ol
PubChem CID123649389
Molecular FormulaC21H31FN6O2
Molecular Weight418.52 g/mol
Exact Mass418.25
IUPAC Name1-ethyl-4-[6-[4-fluoro-2-(methylamino)-5-propan-2-yloxybenzenecarboximidoyl]-2,5-dihydropyrimidin-4-yl]piperazin-2-ol
SMILES[H]/N=C(\C1=NCN=C(N2CCN(CC)C(O)C2)C1)c1cc(OC(C)C)c(F)cc1NC
InChIInChI=1S/C21H31FN6O2/c1-5-27-6-7-28(11-20(27)29)19-10-17(25-12-26-19)21(23)14-8-18(30-13(2)3)15(22)9-16(14)24-4/h8-9,13,20,23-24,29H,5-7,10-12H2,1-4H3/b23-21-
InChIKeyMKLQBBMBSFVMLB-LNVKXUELSA-N
XLogP2.18
TPSA96.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[6-[4-fluoro-2-(methylamino)-5-propan-2-yloxybenzenecarboximidoyl]-2,5-dihydropyrimidin-4-yl]piperazin-2-ol?
The IUPAC name of 1-ethyl-4-[6-[4-fluoro-2-(methylamino)-5-propan-2-yloxybenzenecarboximidoyl]-2,5-dihydropyrimidin-4-yl]piperazin-2-ol (CID 123649389) is 1-ethyl-4-[6-[4-fluoro-2-(methylamino)-5-propan-2-yloxybenzenecarboximidoyl]-2,5-dihydropyrimidin-4-yl]piperazin-2-ol.
What is the SMILES notation for 1-ethyl-4-[6-[4-fluoro-2-(methylamino)-5-propan-2-yloxybenzenecarboximidoyl]-2,5-dihydropyrimidin-4-yl]piperazin-2-ol?
The canonical SMILES for 1-ethyl-4-[6-[4-fluoro-2-(methylamino)-5-propan-2-yloxybenzenecarboximidoyl]-2,5-dihydropyrimidin-4-yl]piperazin-2-ol is [H]/N=C(\C1=NCN=C(N2CCN(CC)C(O)C2)C1)c1cc(OC(C)C)c(F)cc1NC.
What is the InChIKey of 1-ethyl-4-[6-[4-fluoro-2-(methylamino)-5-propan-2-yloxybenzenecarboximidoyl]-2,5-dihydropyrimidin-4-yl]piperazin-2-ol?
The InChIKey is MKLQBBMBSFVMLB-LNVKXUELSA-N. The full InChI is InChI=1S/C21H31FN6O2/c1-5-27-6-7-28(11-20(27)29)19-10-17(25-12-26-19)21(23)14-8-18(30-13(2)3)15(22)9-16(14)24-4/h8-9,13,20,23-24,29H,5-7,10-12H2,1-4H3/b23-21-.
What are the key properties of 1-ethyl-4-[6-[4-fluoro-2-(methylamino)-5-propan-2-yloxybenzenecarboximidoyl]-2,5-dihydropyrimidin-4-yl]piperazin-2-ol?
1-ethyl-4-[6-[4-fluoro-2-(methylamino)-5-propan-2-yloxybenzenecarboximidoyl]-2,5-dihydropyrimidin-4-yl]piperazin-2-ol has a molecular weight of 418.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[6-[4-fluoro-2-(methylamino)-5-propan-2-yloxybenzenecarboximidoyl]-2,5-dihydropyrimidin-4-yl]piperazin-2-ol is sourced from PubChem (CID 123649389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).