1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea

C22H25N5O3 — CID 55743312

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea
SMILESCOc1cc(C)ccc1Oc1ccc(NC(=O)NCc2ccnc(N(C)C)c2)cn1
InChIInChI=1S/C22H25N5O3/c1-15-5-7-18(19(11-15)29-4)30-21-8-6-17(14-24-21)26-22(28)25-13-16-9-10-23-20(12-16)27(2)3/h5-12,14H,13H2,1-4H3,(H2,25,26,28)
InChIKeyKBUOHWMMMLCANQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.97
Rot. Bonds7

About 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea (PubChem CID 55743312) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea
PubChem CID55743312
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea
SMILESCOc1cc(C)ccc1Oc1ccc(NC(=O)NCc2ccnc(N(C)C)c2)cn1
InChIInChI=1S/C22H25N5O3/c1-15-5-7-18(19(11-15)29-4)30-21-8-6-17(14-24-21)26-22(28)25-13-16-9-10-23-20(12-16)27(2)3/h5-12,14H,13H2,1-4H3,(H2,25,26,28)
InChIKeyKBUOHWMMMLCANQ-UHFFFAOYSA-N
XLogP3.97
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea with MolForge

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Related Compounds

1-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 55743504
1-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-3-pentylurea
CID 52627553
1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea
CID 86994420
2-(dimethylamino)-N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]pyridine-3-carboxamide
CID 55965315
1-[[2-(diethylamino)-4-pyridinyl]methyl]-3-(2-methoxy-5-methylphenyl)urea
CID 50830130
1-(2-butoxy-5-methoxyphenyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 86988518
5-chloro-N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]furan-2-carboxamide
CID 55675140
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]acetamide
CID 55675008
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(6-methyl-2-pyridinyl)urea
CID 75456076
2-(2,4-dimethylquinolin-3-yl)-N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]acetamide
CID 36551375
N-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 166204034
4-bromo-N-[3-[[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-3-oxopropyl]benzamide
CID 55675161

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea (CID 55743312) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea is COc1cc(C)ccc1Oc1ccc(NC(=O)NCc2ccnc(N(C)C)c2)cn1.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea?
The InChIKey is KBUOHWMMMLCANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15-5-7-18(19(11-15)29-4)30-21-8-6-17(14-24-21)26-22(28)25-13-16-9-10-23-20(12-16)27(2)3/h5-12,14H,13H2,1-4H3,(H2,25,26,28).
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea has a molecular weight of 407.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[6-(2-methoxy-4-methylphenoxy)-3-pyridinyl]urea is sourced from PubChem (CID 55743312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).