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

C16H21N7O — CID 91911100

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-4-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)c1ccncn1
InChIInChI=1S/C16H21N7O/c1-22(2)8-12-9-23(16-18-5-3-6-19-16)10-14(12)21-15(24)13-4-7-17-11-20-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,21,24)/t12-,14-/m1/s1
InChIKeyXXPGECPSNDSNEB-TZMCWYRMSA-N
MW327.39 g/mol
LogP0.06
Rot. Bonds5

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-4-carboxamide (PubChem CID 91911100) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-4-carboxamide
PubChem CID91911100
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-4-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)c1ccncn1
InChIInChI=1S/C16H21N7O/c1-22(2)8-12-9-23(16-18-5-3-6-19-16)10-14(12)21-15(24)13-4-7-17-11-20-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,21,24)/t12-,14-/m1/s1
InChIKeyXXPGECPSNDSNEB-TZMCWYRMSA-N
XLogP0.06
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-4-carboxamide (CID 91911100) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-4-carboxamide is CN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)c1ccncn1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-4-carboxamide?
The InChIKey is XXPGECPSNDSNEB-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H21N7O/c1-22(2)8-12-9-23(16-18-5-3-6-19-16)10-14(12)21-15(24)13-4-7-17-11-20-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,21,24)/t12-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-4-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-4-carboxamide has a molecular weight of 327.39 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 91911100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).