[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone

C21H33N5O2 — CID 146110864

IUPAC[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CC(C3CCOCC3)C2)nc(N2CC[C@@H](N(C)C)C2)c1C
InChIInChI=1S/C21H33N5O2/c1-14-15(2)22-19(23-20(14)25-8-5-18(13-25)24(3)4)21(27)26-11-17(12-26)16-6-9-28-10-7-16/h16-18H,5-13H2,1-4H3/t18-/m1/s1
InChIKeySBXGLYGBZMMNAZ-GOSISDBHSA-N
MW387.53 g/mol
LogP1.73
Rot. Bonds4

About [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone

[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone (PubChem CID 146110864) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone
PubChem CID146110864
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CC(C3CCOCC3)C2)nc(N2CC[C@@H](N(C)C)C2)c1C
InChIInChI=1S/C21H33N5O2/c1-14-15(2)22-19(23-20(14)25-8-5-18(13-25)24(3)4)21(27)26-11-17(12-26)16-6-9-28-10-7-16/h16-18H,5-13H2,1-4H3/t18-/m1/s1
InChIKeySBXGLYGBZMMNAZ-GOSISDBHSA-N
XLogP1.73
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(3-imidazol-1-ylazetidin-1-yl)methanone
CID 146113755
[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(3-ethyl-3-methylazetidin-1-yl)methanone
CID 146101339
[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)methanone
CID 154799598
[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone
CID 146110707
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]-5,6-dimethylpyrimidin-2-yl]-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 146113617
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide
CID 146110781
6-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carbonyl]-1-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 146110997
N-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
CID 154879384
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,5,6-trimethyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrimidine-2-carboxamide
CID 167928915
4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidin-2-amine
CID 95135878

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone?
The IUPAC name of [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone (CID 146110864) is [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone.
What is the SMILES notation for [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone?
The canonical SMILES for [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone is Cc1nc(C(=O)N2CC(C3CCOCC3)C2)nc(N2CC[C@@H](N(C)C)C2)c1C.
What is the InChIKey of [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone?
The InChIKey is SBXGLYGBZMMNAZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-14-15(2)22-19(23-20(14)25-8-5-18(13-25)24(3)4)21(27)26-11-17(12-26)16-6-9-28-10-7-16/h16-18H,5-13H2,1-4H3/t18-/m1/s1.
What are the key properties of [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone?
[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone has a molecular weight of 387.53 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 146110864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).