1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea

C19H25N7O2 — CID 123235333

IUPAC1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N=C(N)c1cnc(NC(=O)NC(C)c2ccccc2)cc1N
InChIInChI=1S/C19H25N7O2/c1-11(2)23-18(27)26-17(21)14-10-22-16(9-15(14)20)25-19(28)24-12(3)13-7-5-4-6-8-13/h4-12H,1-3H3,(H3,21,23,26,27)(H4,20,22,24,25,28)
InChIKeyBQTLZKYURPBAQL-UHFFFAOYSA-N
MW383.46 g/mol
LogP2.37
Rot. Bonds5

About 1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea

1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea (PubChem CID 123235333) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is 1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea
PubChem CID123235333
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N=C(N)c1cnc(NC(=O)NC(C)c2ccccc2)cc1N
InChIInChI=1S/C19H25N7O2/c1-11(2)23-18(27)26-17(21)14-10-22-16(9-15(14)20)25-19(28)24-12(3)13-7-5-4-6-8-13/h4-12H,1-3H3,(H3,21,23,26,27)(H4,20,22,24,25,28)
InChIKeyBQTLZKYURPBAQL-UHFFFAOYSA-N
XLogP2.37
TPSA147.52 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

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-[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
methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate
CID 123585268
N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide
CID 144598905
4-amino-6-[[(1S,2S)-2-hydroxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboxamide
CID 144599383
1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
CID 162593837
methyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123695637
1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea
CID 144598860
3-amino-3-[6-[[(1R)-1-phenylethyl]carbamoylamino]-2H-pyrazolo[4,3-c]pyridin-3-yl]propanamide
CID 118380886
1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea
CID 135293235

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea?
The IUPAC name of 1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea (CID 123235333) is 1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea.
What is the SMILES notation for 1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea?
The canonical SMILES for 1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea is CC(C)NC(=O)N=C(N)c1cnc(NC(=O)NC(C)c2ccccc2)cc1N.
What is the InChIKey of 1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea?
The InChIKey is BQTLZKYURPBAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2/c1-11(2)23-18(27)26-17(21)14-10-22-16(9-15(14)20)25-19(28)24-12(3)13-7-5-4-6-8-13/h4-12H,1-3H3,(H3,21,23,26,27)(H4,20,22,24,25,28).
What are the key properties of 1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea?
1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea has a molecular weight of 383.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea is sourced from PubChem (CID 123235333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).