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

C21H29N5O2 — CID 91911060

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1CCC(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C
InChIInChI=1S/C21H29N5O2/c1-25(2)13-17-14-26(21-22-11-6-12-23-21)15-18(17)24-20(27)10-9-16-7-4-5-8-19(16)28-3/h4-8,11-12,17-18H,9-10,13-15H2,1-3H3,(H,24,27)/t17-,18-/m1/s1
InChIKeyOJDNCCFQAPYPJC-QZTJIDSGSA-N
MW383.50 g/mol
LogP1.60
Rot. Bonds8

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyphenyl)propanamide (PubChem CID 91911060) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyphenyl)propanamide
PubChem CID91911060
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1CCC(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C
InChIInChI=1S/C21H29N5O2/c1-25(2)13-17-14-26(21-22-11-6-12-23-21)15-18(17)24-20(27)10-9-16-7-4-5-8-19(16)28-3/h4-8,11-12,17-18H,9-10,13-15H2,1-3H3,(H,24,27)/t17-,18-/m1/s1
InChIKeyOJDNCCFQAPYPJC-QZTJIDSGSA-N
XLogP1.60
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyphenyl)propanamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyphenyl)propanamide (CID 91911060) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyphenyl)propanamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyphenyl)propanamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyphenyl)propanamide is COc1ccccc1CCC(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyphenyl)propanamide?
The InChIKey is OJDNCCFQAPYPJC-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-25(2)13-17-14-26(21-22-11-6-12-23-21)15-18(17)24-20(27)10-9-16-7-4-5-8-19(16)28-3/h4-8,11-12,17-18H,9-10,13-15H2,1-3H3,(H,24,27)/t17-,18-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyphenyl)propanamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyphenyl)propanamide has a molecular weight of 383.50 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 91911060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).