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

C15H22N6O — CID 154879384

IUPACN-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
SMILESCc1nc(C(=O)NCC#N)nc(N2CC[C@@H](N(C)C)C2)c1C
InChIInChI=1S/C15H22N6O/c1-10-11(2)18-13(15(22)17-7-6-16)19-14(10)21-8-5-12(9-21)20(3)4/h12H,5,7-9H2,1-4H3,(H,17,22)/t12-/m1/s1
InChIKeyMWHMTPFUOMUKLB-GFCCVEGCSA-N
MW302.38 g/mol
LogP0.49
Rot. Bonds4

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

N-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide (PubChem CID 154879384) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
PubChem CID154879384
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC NameN-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
SMILESCc1nc(C(=O)NCC#N)nc(N2CC[C@@H](N(C)C)C2)c1C
InChIInChI=1S/C15H22N6O/c1-10-11(2)18-13(15(22)17-7-6-16)19-14(10)21-8-5-12(9-21)20(3)4/h12H,5,7-9H2,1-4H3,(H,17,22)/t12-/m1/s1
InChIKeyMWHMTPFUOMUKLB-GFCCVEGCSA-N
XLogP0.49
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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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
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide
CID 146111054
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]-5,6-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]pyrimidine-2-carboxamide
CID 146110062
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-(hydroxymethyl)phenyl]methyl]-5,6-dimethylpyrimidine-2-carboxamide
CID 146110542
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-(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]-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]-5,6-dimethylpyrimidin-2-yl]-[3-(oxan-4-yl)azetidin-1-yl]methanone
CID 146110864

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide?
The IUPAC name of N-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide (CID 154879384) is N-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide?
The canonical SMILES for N-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide is Cc1nc(C(=O)NCC#N)nc(N2CC[C@@H](N(C)C)C2)c1C.
What is the InChIKey of N-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide?
The InChIKey is MWHMTPFUOMUKLB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N6O/c1-10-11(2)18-13(15(22)17-7-6-16)19-14(10)21-8-5-12(9-21)20(3)4/h12H,5,7-9H2,1-4H3,(H,17,22)/t12-/m1/s1.
What are the key properties of N-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide?
N-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide has a molecular weight of 302.38 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide is sourced from PubChem (CID 154879384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).