1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea

C21H21FN6O2 — CID 144869658

IUPAC1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea
SMILES[H]/N=C(\c1ccnc(F)c1)c1c(N)cc(NC(=O)NC(C)c2ccccc2)nc1CO
InChIInChI=1S/C21H21FN6O2/c1-12(13-5-3-2-4-6-13)26-21(30)28-18-10-15(23)19(16(11-29)27-18)20(24)14-7-8-25-17(22)9-14/h2-10,12,24,29H,11H2,1H3,(H4,23,26,27,28,30)/b24-20+
InChIKeyZBOCJCUXNOJNPQ-HIXSDJFHSA-N
MW408.44 g/mol
LogP2.99
Rot. Bonds6

About 1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea

1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea (PubChem CID 144869658) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea
PubChem CID144869658
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea
SMILES[H]/N=C(\c1ccnc(F)c1)c1c(N)cc(NC(=O)NC(C)c2ccccc2)nc1CO
InChIInChI=1S/C21H21FN6O2/c1-12(13-5-3-2-4-6-13)26-21(30)28-18-10-15(23)19(16(11-29)27-18)20(24)14-7-8-25-17(22)9-14/h2-10,12,24,29H,11H2,1H3,(H4,23,26,27,28,30)/b24-20+
InChIKeyZBOCJCUXNOJNPQ-HIXSDJFHSA-N
XLogP2.99
TPSA137.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-2-[(dimethylamino)methyl]-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidate
CID 144599335
1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea
CID 144869681
2-fluoro-N-[(1S)-1-phenylethyl]pyridine-4-carboxamide
CID 113233055
1-[3,4-bis(hydroxymethyl)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 118168992
1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1-phenylethyl)urea
CID 146216019
1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 122636820
1-[1-cyclopentyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1-phenylethyl)urea
CID 146216002
1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 123166578
1-(4-amino-6-ethyl-5-imino-7,8-dihydro-1,6-naphthyridin-2-yl)-3-(1-phenylethyl)urea
CID 135293200
N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide
CID 144598905
1-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 118271830
1-[5-(4-fluoroanilino)-6-(2-hydroxyethoxymethyl)-4-methanimidoyl-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea
CID 145106031

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea (CID 144869658) is 1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea is [H]/N=C(\c1ccnc(F)c1)c1c(N)cc(NC(=O)NC(C)c2ccccc2)nc1CO.
What is the InChIKey of 1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea?
The InChIKey is ZBOCJCUXNOJNPQ-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-12(13-5-3-2-4-6-13)26-21(30)28-18-10-15(23)19(16(11-29)27-18)20(24)14-7-8-25-17(22)9-14/h2-10,12,24,29H,11H2,1H3,(H4,23,26,27,28,30)/b24-20+.
What are the key properties of 1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea?
1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea has a molecular weight of 408.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 144869658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).