N-[2-(3,3-difluorocyclobutyl)ethyl]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide

C19H29F2N5O — CID 146110937

IUPACN-[2-(3,3-difluorocyclobutyl)ethyl]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
SMILESCc1nc(C(=O)NCCC2CC(F)(F)C2)nc(N2CC[C@@H](N(C)C)C2)c1C
InChIInChI=1S/C19H29F2N5O/c1-12-13(2)23-16(18(27)22-7-5-14-9-19(20,21)10-14)24-17(12)26-8-6-15(11-26)25(3)4/h14-15H,5-11H2,1-4H3,(H,22,27)/t15-/m1/s1
InChIKeyNAVQDELBTSMUSE-OAHLLOKOSA-N
MW381.47 g/mol
LogP2.40
Rot. Bonds6

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

N-[2-(3,3-difluorocyclobutyl)ethyl]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide (PubChem CID 146110937) has the molecular formula C19H29F2N5O and a molecular weight of 381.47 g/mol. Its IUPAC name is N-[2-(3,3-difluorocyclobutyl)ethyl]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3-difluorocyclobutyl)ethyl]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
PubChem CID146110937
Molecular FormulaC19H29F2N5O
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC NameN-[2-(3,3-difluorocyclobutyl)ethyl]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
SMILESCc1nc(C(=O)NCCC2CC(F)(F)C2)nc(N2CC[C@@H](N(C)C)C2)c1C
InChIInChI=1S/C19H29F2N5O/c1-12-13(2)23-16(18(27)22-7-5-14-9-19(20,21)10-14)24-17(12)26-8-6-15(11-26)25(3)4/h14-15H,5-11H2,1-4H3,(H,22,27)/t15-/m1/s1
InChIKeyNAVQDELBTSMUSE-OAHLLOKOSA-N
XLogP2.40
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-hydroxycyclobutyl)ethyl]-5,6-dimethylpyrimidine-2-carboxamide
CID 146110871
N-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
CID 154879384
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide
CID 146111054
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide
CID 146110542
4-[(3R)-3-aminopyrrolidin-1-yl]-N-(3,3-difluorocyclobutyl)-N,5,6-trimethylpyrimidine-2-carboxamide
CID 167894978
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-(3-ethoxycyclobutyl)-5,6-dimethylpyrimidine-2-carboxamide
CID 146110824
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]pyrimidine-2-carboxamide
CID 146110062
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-hydroxy-4-(methoxymethyl)piperidin-1-yl]methanone
CID 146110707
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[4-(2-hydroxyethyl)oxan-4-yl]-5,6-dimethylpyrimidine-2-carboxamide
CID 146110781
[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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluorocyclobutyl)ethyl]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide?
The IUPAC name of N-[2-(3,3-difluorocyclobutyl)ethyl]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide (CID 146110937) is N-[2-(3,3-difluorocyclobutyl)ethyl]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide.
What is the SMILES notation for N-[2-(3,3-difluorocyclobutyl)ethyl]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide?
The canonical SMILES for N-[2-(3,3-difluorocyclobutyl)ethyl]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide is Cc1nc(C(=O)NCCC2CC(F)(F)C2)nc(N2CC[C@@H](N(C)C)C2)c1C.
What is the InChIKey of N-[2-(3,3-difluorocyclobutyl)ethyl]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide?
The InChIKey is NAVQDELBTSMUSE-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H29F2N5O/c1-12-13(2)23-16(18(27)22-7-5-14-9-19(20,21)10-14)24-17(12)26-8-6-15(11-26)25(3)4/h14-15H,5-11H2,1-4H3,(H,22,27)/t15-/m1/s1.
What are the key properties of N-[2-(3,3-difluorocyclobutyl)ethyl]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide?
N-[2-(3,3-difluorocyclobutyl)ethyl]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide has a molecular weight of 381.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluorocyclobutyl)ethyl]-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide is sourced from PubChem (CID 146110937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).