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

C18H29N5O2 — CID 91911099

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)C1(C)CCOCC1
InChIInChI=1S/C18H29N5O2/c1-18(5-9-25-10-6-18)16(24)21-15-13-23(12-14(15)11-22(2)3)17-19-7-4-8-20-17/h4,7-8,14-15H,5-6,9-13H2,1-3H3,(H,21,24)/t14-,15-/m1/s1
InChIKeyYORNWIVTOLPOAO-HUUCEWRRSA-N
MW347.46 g/mol
LogP0.78
Rot. Bonds5

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide (PubChem CID 91911099) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide
PubChem CID91911099
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)C1(C)CCOCC1
InChIInChI=1S/C18H29N5O2/c1-18(5-9-25-10-6-18)16(24)21-15-13-23(12-14(15)11-22(2)3)17-19-7-4-8-20-17/h4,7-8,14-15H,5-6,9-13H2,1-3H3,(H,21,24)/t14-,15-/m1/s1
InChIKeyYORNWIVTOLPOAO-HUUCEWRRSA-N
XLogP0.78
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.78
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-pyrimidin-2-ylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide (CID 91911099) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide is CN(C)C[C@@H]1CN(c2ncccn2)C[C@H]1NC(=O)C1(C)CCOCC1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide?
The InChIKey is YORNWIVTOLPOAO-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-18(5-9-25-10-6-18)16(24)21-15-13-23(12-14(15)11-22(2)3)17-19-7-4-8-20-17/h4,7-8,14-15H,5-6,9-13H2,1-3H3,(H,21,24)/t14-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 0.78, 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-pyrimidin-2-ylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide is sourced from PubChem (CID 91911099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).