N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

C18H29N5O2 — CID 72883732

IUPACN-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
SMILESCCC[C@H]1CN(c2cc(C)nc(N)n2)C[C@@H]1NC(=O)C1CCOCC1
InChIInChI=1S/C18H29N5O2/c1-3-4-14-10-23(16-9-12(2)20-18(19)22-16)11-15(14)21-17(24)13-5-7-25-8-6-13/h9,13-15H,3-8,10-11H2,1-2H3,(H,21,24)(H2,19,20,22)/t14-,15-/m0/s1
InChIKeyZZBDYLFRXCMHQW-GJZGRUSLSA-N
MW347.46 g/mol
LogP1.51
Rot. Bonds5

About N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide (PubChem CID 72883732) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
PubChem CID72883732
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC NameN-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
SMILESCCC[C@H]1CN(c2cc(C)nc(N)n2)C[C@@H]1NC(=O)C1CCOCC1
InChIInChI=1S/C18H29N5O2/c1-3-4-14-10-23(16-9-12(2)20-18(19)22-16)11-15(14)21-17(24)13-5-7-25-8-6-13/h9,13-15H,3-8,10-11H2,1-2H3,(H,21,24)(H2,19,20,22)/t14-,15-/m0/s1
InChIKeyZZBDYLFRXCMHQW-GJZGRUSLSA-N
XLogP1.51
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide (CID 72883732) is N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide is CCC[C@H]1CN(c2cc(C)nc(N)n2)C[C@@H]1NC(=O)C1CCOCC1.
What is the InChIKey of N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide?
The InChIKey is ZZBDYLFRXCMHQW-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-3-4-14-10-23(16-9-12(2)20-18(19)22-16)11-15(14)21-17(24)13-5-7-25-8-6-13/h9,13-15H,3-8,10-11H2,1-2H3,(H,21,24)(H2,19,20,22)/t14-,15-/m0/s1.
What are the key properties of N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide?
N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 72883732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).