1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea

C20H28N6O2 — CID 91911073

IUPAC1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)c1
InChIInChI=1S/C20H28N6O2/c1-25(2)12-16-13-26(19-21-8-5-9-22-19)14-18(16)24-20(27)23-11-15-6-4-7-17(10-15)28-3/h4-10,16,18H,11-14H2,1-3H3,(H2,23,24,27)/t16-,18-/m1/s1
InChIKeyHEESBHJREDKVKN-SJLPKXTDSA-N
MW384.48 g/mol
LogP1.35
Rot. Bonds7

About 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea

1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 91911073) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
PubChem CID91911073
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)c1
InChIInChI=1S/C20H28N6O2/c1-25(2)12-16-13-26(19-21-8-5-9-22-19)14-18(16)24-20(27)23-11-15-6-4-7-17(10-15)28-3/h4-10,16,18H,11-14H2,1-3H3,(H2,23,24,27)/t16-,18-/m1/s1
InChIKeyHEESBHJREDKVKN-SJLPKXTDSA-N
XLogP1.35
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 91922987
N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(3-methoxyphenyl)propanamide
CID 110202492
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
CID 91922912
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-2-(3-methoxyphenyl)acetamide
CID 91910962
(3S)-N-[(3-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 1452514
1-[(3,5-dimethoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 55922079
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
CID 91923125
N-[2-(dimethylamino)ethyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 44996182
1-[(3-methoxyphenyl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 36505121
tert-butyl 4-[(3-methoxyphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108898443
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 110894801
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 52581023

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea (CID 91911073) is 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)c1.
What is the InChIKey of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is HEESBHJREDKVKN-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-25(2)12-16-13-26(19-21-8-5-9-22-19)14-18(16)24-20(27)23-11-15-6-4-7-17(10-15)28-3/h4-10,16,18H,11-14H2,1-3H3,(H2,23,24,27)/t16-,18-/m1/s1.
What are the key properties of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea?
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 384.48 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 91911073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).