methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate

C17H19FN6O3 — CID 123585268

IUPACmethyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate
SMILESCOC(=O)N=C(N)c1cnc(NC(=O)NC(C)c2ccccc2F)cc1N
InChIInChI=1S/C17H19FN6O3/c1-9(10-5-3-4-6-12(10)18)22-16(25)23-14-7-13(19)11(8-21-14)15(20)24-17(26)27-2/h3-9H,1-2H3,(H2,20,24,26)(H4,19,21,22,23,25)
InChIKeyPZRNQSBLEKMLRY-UHFFFAOYSA-N
MW374.38 g/mol
LogP2.16
Rot. Bonds4

About methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate

methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate (PubChem CID 123585268) has the molecular formula C17H19FN6O3 and a molecular weight of 374.38 g/mol. Its IUPAC name is methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate.

Molecular Properties

Compound Namemethyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate
PubChem CID123585268
Molecular FormulaC17H19FN6O3
Molecular Weight374.38 g/mol
Exact Mass374.15
IUPAC Namemethyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate
SMILESCOC(=O)N=C(N)c1cnc(NC(=O)NC(C)c2ccccc2F)cc1N
InChIInChI=1S/C17H19FN6O3/c1-9(10-5-3-4-6-12(10)18)22-16(25)23-14-7-13(19)11(8-21-14)15(20)24-17(26)27-2/h3-9H,1-2H3,(H2,20,24,26)(H4,19,21,22,23,25)
InChIKeyPZRNQSBLEKMLRY-UHFFFAOYSA-N
XLogP2.16
TPSA144.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[amino-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]-3-pyridinyl]methylidene]-2-methylpropanamide
CID 135293439
1-[4-amino-5-(N'-methylcarbamimidoyl)-2-pyridinyl]-3-(1-phenylethyl)urea
CID 135293192
1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea
CID 123235333
1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea
CID 123347814
1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea
CID 135293264
1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea
CID 135293279
1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
CID 162593837
4-amino-N-[1-(2-fluorophenyl)ethyl]-3-methoxybenzamide
CID 104782521
4-amino-6-[[(1S,2S)-2-hydroxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboxamide
CID 144599383
5-amino-N-[1-(2-fluorophenyl)ethyl]-2-methylpyridine-3-carboxamide
CID 61117008
5-amino-2,4-difluoro-N-[1-(2-fluorophenyl)ethyl]benzamide
CID 61117350
methyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123695637

Frequently Asked Questions

What is the IUPAC name of methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate?
The IUPAC name of methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate (CID 123585268) is methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate.
What is the SMILES notation for methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate?
The canonical SMILES for methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate is COC(=O)N=C(N)c1cnc(NC(=O)NC(C)c2ccccc2F)cc1N.
What is the InChIKey of methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate?
The InChIKey is PZRNQSBLEKMLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O3/c1-9(10-5-3-4-6-12(10)18)22-16(25)23-14-7-13(19)11(8-21-14)15(20)24-17(26)27-2/h3-9H,1-2H3,(H2,20,24,26)(H4,19,21,22,23,25).
What are the key properties of methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate?
methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate has a molecular weight of 374.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate is sourced from PubChem (CID 123585268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).