4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide

C21H29N5O2 — CID 146110542

IUPAC4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide
SMILESCc1nc(C(=O)NCc2cccc(CO)c2)nc(N2CC[C@@H](N(C)C)C2)c1C
InChIInChI=1S/C21H29N5O2/c1-14-15(2)23-19(24-20(14)26-9-8-18(12-26)25(3)4)21(28)22-11-16-6-5-7-17(10-16)13-27/h5-7,10,18,27H,8-9,11-13H2,1-4H3,(H,22,28)/t18-/m1/s1
InChIKeyLJJULCOAWKRXIW-GOSISDBHSA-N
MW383.50 g/mol
LogP1.66
Rot. Bonds6

About 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide

4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide (PubChem CID 146110542) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide
PubChem CID146110542
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide
SMILESCc1nc(C(=O)NCc2cccc(CO)c2)nc(N2CC[C@@H](N(C)C)C2)c1C
InChIInChI=1S/C21H29N5O2/c1-14-15(2)23-19(24-20(14)26-9-8-18(12-26)25(3)4)21(28)22-11-16-6-5-7-17(10-16)13-27/h5-7,10,18,27H,8-9,11-13H2,1-4H3,(H,22,28)/t18-/m1/s1
InChIKeyLJJULCOAWKRXIW-GOSISDBHSA-N
XLogP1.66
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]pyrimidine-2-carboxamide
CID 146110062
N-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
CID 154879384
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-hydroxycyclobutyl)ethyl]-5,6-dimethylpyrimidine-2-carboxamide
CID 146110871
N-[2-(3,3-difluorocyclobutyl)ethyl]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
CID 146110937
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide
CID 146111054
4-[(3R)-3-[[3-(methoxymethyl)phenyl]methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 146111892
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(hydroxymethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide
CID 146110780
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N,5,6-trimethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrimidine-2-carboxamide
CID 167928915
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-(3-ethoxycyclobutyl)-5,6-dimethylpyrimidine-2-carboxamide
CID 146110824
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide
CID 146110781
4-[(3R)-3-[(3,4-dimethylphenyl)methylamino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
CID 146102386
[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(3-imidazol-1-ylazetidin-1-yl)methanone
CID 146113755

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide?
The IUPAC name of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide (CID 146110542) is 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide.
What is the SMILES notation for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide?
The canonical SMILES for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide is Cc1nc(C(=O)NCc2cccc(CO)c2)nc(N2CC[C@@H](N(C)C)C2)c1C.
What is the InChIKey of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide?
The InChIKey is LJJULCOAWKRXIW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-14-15(2)23-19(24-20(14)26-9-8-18(12-26)25(3)4)21(28)22-11-16-6-5-7-17(10-16)13-27/h5-7,10,18,27H,8-9,11-13H2,1-4H3,(H,22,28)/t18-/m1/s1.
What are the key properties of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide?
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide is sourced from PubChem (CID 146110542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).