N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide

C17H27N5O2 — CID 91923198

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)c1ccncn1
InChIInChI=1S/C17H27N5O2/c1-21(2)9-13-10-22(14-4-7-24-8-5-14)11-16(13)20-17(23)15-3-6-18-12-19-15/h3,6,12-14,16H,4-5,7-11H2,1-2H3,(H,20,23)/t13-,16-/m1/s1
InChIKeyFUXGKGQXTPQKTK-CZUORRHYSA-N
MW333.44 g/mol
LogP0.25
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide (PubChem CID 91923198) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide
PubChem CID91923198
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)c1ccncn1
InChIInChI=1S/C17H27N5O2/c1-21(2)9-13-10-22(14-4-7-24-8-5-14)11-16(13)20-17(23)15-3-6-18-12-19-15/h3,6,12-14,16H,4-5,7-11H2,1-2H3,(H,20,23)/t13-,16-/m1/s1
InChIKeyFUXGKGQXTPQKTK-CZUORRHYSA-N
XLogP0.25
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide (CID 91923198) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide is CN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)c1ccncn1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide?
The InChIKey is FUXGKGQXTPQKTK-CZUORRHYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-21(2)9-13-10-22(14-4-7-24-8-5-14)11-16(13)20-17(23)15-3-6-18-12-19-15/h3,6,12-14,16H,4-5,7-11H2,1-2H3,(H,20,23)/t13-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 91923198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).