1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea

C20H28FN7O2 — CID 143371501

IUPAC1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea
SMILESCCC(CNc1ncnc(N)c1/C=N/OC)N(F)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C20H28FN7O2/c1-5-16(10-23-19-17(11-26-30-4)18(22)24-12-25-19)28(21)20(29)27-15-8-6-14(7-9-15)13(2)3/h6-9,11-13,16H,5,10H2,1-4H3,(H,27,29)(H3,22,23,24,25)/b26-11+
InChIKeyHXMQMTHOLFBLNS-KBKYJPHKSA-N
MW417.49 g/mol
LogP3.77
Rot. Bonds9

About 1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea

1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea (PubChem CID 143371501) has the molecular formula C20H28FN7O2 and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea
PubChem CID143371501
Molecular FormulaC20H28FN7O2
Molecular Weight417.49 g/mol
Exact Mass417.23
IUPAC Name1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea
SMILESCCC(CNc1ncnc(N)c1/C=N/OC)N(F)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C20H28FN7O2/c1-5-16(10-23-19-17(11-26-30-4)18(22)24-12-25-19)28(21)20(29)27-15-8-6-14(7-9-15)13(2)3/h6-9,11-13,16H,5,10H2,1-4H3,(H,27,29)(H3,22,23,24,25)/b26-11+
InChIKeyHXMQMTHOLFBLNS-KBKYJPHKSA-N
XLogP3.77
TPSA117.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea (CID 143371501) is 1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea is CCC(CNc1ncnc(N)c1/C=N/OC)N(F)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea?
The InChIKey is HXMQMTHOLFBLNS-KBKYJPHKSA-N. The full InChI is InChI=1S/C20H28FN7O2/c1-5-16(10-23-19-17(11-26-30-4)18(22)24-12-25-19)28(21)20(29)27-15-8-6-14(7-9-15)13(2)3/h6-9,11-13,16H,5,10H2,1-4H3,(H,27,29)(H3,22,23,24,25)/b26-11+.
What are the key properties of 1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea?
1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea has a molecular weight of 417.49 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]amino]butan-2-yl]-1-fluoro-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 143371501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).