1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea

C16H18N6O2 — CID 135293447

IUPAC1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea
SMILES[H]/N=C(\N)c1cnc(NC(=O)NC2COc3ccccc3C2)cc1N
InChIInChI=1S/C16H18N6O2/c17-12-6-14(20-7-11(12)15(18)19)22-16(23)21-10-5-9-3-1-2-4-13(9)24-8-10/h1-4,6-7,10H,5,8H2,(H3,18,19)(H4,17,20,21,22,23)
InChIKeyWLRPMZAZJNXKDZ-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.07
Rot. Bonds3

About 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea

1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea (PubChem CID 135293447) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea.

Molecular Properties

Compound Name1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea
PubChem CID135293447
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea
SMILES[H]/N=C(\N)c1cnc(NC(=O)NC2COc3ccccc3C2)cc1N
InChIInChI=1S/C16H18N6O2/c17-12-6-14(20-7-11(12)15(18)19)22-16(23)21-10-5-9-3-1-2-4-13(9)24-8-10/h1-4,6-7,10H,5,8H2,(H3,18,19)(H4,17,20,21,22,23)
InChIKeyWLRPMZAZJNXKDZ-UHFFFAOYSA-N
XLogP1.07
TPSA139.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.07
H-Bond Donors ≤ 55
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

methyl 4-amino-6-(3,4-dihydro-2H-chromen-3-ylcarbamoylamino)pyridine-3-carboximidate;molecular hydrogen
CID 144599263
1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea
CID 135293235
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-(2,4,6-trimethylphenyl)urea
CID 92713528
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-(4-fluorophenyl)urea
CID 92713508
1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea
CID 92713549
1-(3-acetylphenyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea
CID 22580776
3-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]pyrazine-2-carboxamide
CID 94066552
3-amino-N-(3,4-dihydro-2H-chromen-3-yl)pyrazine-2-carboxamide
CID 102556079
1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124590872
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-(3-ethylphenyl)urea
CID 92713540
2-(5-amino-2-pyridinyl)-N-(3,4-dihydro-2H-chromen-3-yl)acetamide;hydrochloride
CID 120623696
2-amino-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-5-nitrobenzamide
CID 99785349

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea?
The IUPAC name of 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea (CID 135293447) is 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea.
What is the SMILES notation for 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea?
The canonical SMILES for 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea is [H]/N=C(\N)c1cnc(NC(=O)NC2COc3ccccc3C2)cc1N.
What is the InChIKey of 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea?
The InChIKey is WLRPMZAZJNXKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c17-12-6-14(20-7-11(12)15(18)19)22-16(23)21-10-5-9-3-1-2-4-13(9)24-8-10/h1-4,6-7,10H,5,8H2,(H3,18,19)(H4,17,20,21,22,23).
What are the key properties of 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea?
1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea has a molecular weight of 326.36 g/mol, XLogP of 1.07, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(3,4-dihydro-2H-chromen-3-yl)urea is sourced from PubChem (CID 135293447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).