1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea

C13H18N4O3 — CID 94030553

IUPAC1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCOc1ncccc1NC(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C13H18N4O3/c1-20-12-10(6-4-8-15-12)17-13(19)16-9-5-2-3-7-14-11(9)18/h4,6,8-9H,2-3,5,7H2,1H3,(H,14,18)(H2,16,17,19)/t9-/m0/s1
InChIKeyBJEWFCNYMKBUQD-VIFPVBQESA-N
MW278.31 g/mol
LogP0.88
Rot. Bonds3

About 1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea

1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea (PubChem CID 94030553) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea
PubChem CID94030553
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCOc1ncccc1NC(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C13H18N4O3/c1-20-12-10(6-4-8-15-12)17-13(19)16-9-5-2-3-7-14-11(9)18/h4,6,8-9H,2-3,5,7H2,1H3,(H,14,18)(H2,16,17,19)/t9-/m0/s1
InChIKeyBJEWFCNYMKBUQD-VIFPVBQESA-N
XLogP0.88
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxy-3-pyridinyl)-3-[(3R)-2-oxopiperidin-3-yl]urea
CID 94796982
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea
CID 51116670
methyl 2-[(2-methoxy-3-pyridinyl)carbamoylamino]cyclohexane-1-carboxylate
CID 71857049
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94058445
1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 95614995
1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 51961629
1-(2-methoxy-3-pyridinyl)-3-pyrrolidin-1-ylurea
CID 100763708
1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-3-(2-methoxy-3-pyridinyl)urea
CID 96999764
2-(2-methoxyanilino)-N-[(3S)-2-oxopiperidin-3-yl]pyridine-3-carboxamide
CID 95048372
1-(2-fluoro-4-propan-2-yloxyphenyl)-3-[(3R)-2-oxoazepan-3-yl]urea
CID 95601505
1-(4-chlorophenyl)-3-(2-oxoazepan-3-yl)urea
CID 2805571
N-(2-methoxy-3-pyridinyl)-3-methylpiperidine-1-carboxamide
CID 47042573

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea (CID 94030553) is 1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea is COc1ncccc1NC(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of 1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
The InChIKey is BJEWFCNYMKBUQD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N4O3/c1-20-12-10(6-4-8-15-12)17-13(19)16-9-5-2-3-7-14-11(9)18/h4,6,8-9H,2-3,5,7H2,1H3,(H,14,18)(H2,16,17,19)/t9-/m0/s1.
What are the key properties of 1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea?
1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea has a molecular weight of 278.31 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 94030553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).