3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea

C18H27ClN4O3 — CID 11485879

IUPAC3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea
SMILESCOCCN(C(=O)N[C@@H]1CCN(C(=O)c2ccc(C)nc2Cl)C1)C(C)C
InChIInChI=1S/C18H27ClN4O3/c1-12(2)23(9-10-26-4)18(25)21-14-7-8-22(11-14)17(24)15-6-5-13(3)20-16(15)19/h5-6,12,14H,7-11H2,1-4H3,(H,21,25)/t14-/m1/s1
InChIKeyMNDNGGPDSAETQC-CQSZACIVSA-N
MW382.89 g/mol
LogP2.32
Rot. Bonds6

About 3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea

3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea (PubChem CID 11485879) has the molecular formula C18H27ClN4O3 and a molecular weight of 382.89 g/mol. Its IUPAC name is 3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea
PubChem CID11485879
Molecular FormulaC18H27ClN4O3
Molecular Weight382.89 g/mol
Exact Mass382.18
IUPAC Name3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea
SMILESCOCCN(C(=O)N[C@@H]1CCN(C(=O)c2ccc(C)nc2Cl)C1)C(C)C
InChIInChI=1S/C18H27ClN4O3/c1-12(2)23(9-10-26-4)18(25)21-14-7-8-22(11-14)17(24)15-6-5-13(3)20-16(15)19/h5-6,12,14H,7-11H2,1-4H3,(H,21,25)/t14-/m1/s1
InChIKeyMNDNGGPDSAETQC-CQSZACIVSA-N
XLogP2.32
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1,1-dibutyl-3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
CID 11486254
1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
CID 72980192
1,1-bis(2-methoxyethyl)-3-[1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
CID 72979848
(2,6-dimethyl-3-pyridinyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81466183
N-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 11247115
(2-chloro-6-methyl-3-pyridinyl)-(4-cyclopentylpiperidin-1-yl)methanone
CID 154856557
(2-chloro-6-methyl-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 172646099
(2-chloro-6-methyl-3-pyridinyl)-(4-phenylpiperidin-1-yl)methanone
CID 143724817
[2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone
CID 142324989
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
CID 119624589
4-chloro-N-(2-methoxyethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 82948658
2-chloro-6-methyl-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyridine-3-carboxamide
CID 20872301

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea?
The IUPAC name of 3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea (CID 11485879) is 3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea.
What is the SMILES notation for 3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea?
The canonical SMILES for 3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea is COCCN(C(=O)N[C@@H]1CCN(C(=O)c2ccc(C)nc2Cl)C1)C(C)C.
What is the InChIKey of 3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea?
The InChIKey is MNDNGGPDSAETQC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27ClN4O3/c1-12(2)23(9-10-26-4)18(25)21-14-7-8-22(11-14)17(24)15-6-5-13(3)20-16(15)19/h5-6,12,14H,7-11H2,1-4H3,(H,21,25)/t14-/m1/s1.
What are the key properties of 3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea?
3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea has a molecular weight of 382.89 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]-1-(2-methoxyethyl)-1-propan-2-ylurea is sourced from PubChem (CID 11485879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).