3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea

C15H23N5O3 — CID 155901715

IUPAC3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
SMILESCOc1cc(N2C[C@@H](NC(=O)N(C)C)[C@H]3OCCC[C@H]32)ncn1
InChIInChI=1S/C15H23N5O3/c1-19(2)15(21)18-10-8-20(11-5-4-6-23-14(10)11)12-7-13(22-3)17-9-16-12/h7,9-11,14H,4-6,8H2,1-3H3,(H,18,21)/t10-,11-,14-/m1/s1
InChIKeyHQPMMCVUCWMYEN-JTNHKYCSSA-N
MW321.38 g/mol
LogP0.49
Rot. Bonds3

About 3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea

3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea (PubChem CID 155901715) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
PubChem CID155901715
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea
SMILESCOc1cc(N2C[C@@H](NC(=O)N(C)C)[C@H]3OCCC[C@H]32)ncn1
InChIInChI=1S/C15H23N5O3/c1-19(2)15(21)18-10-8-20(11-5-4-6-23-14(10)11)12-7-13(22-3)17-9-16-12/h7,9-11,14H,4-6,8H2,1-3H3,(H,18,21)/t10-,11-,14-/m1/s1
InChIKeyHQPMMCVUCWMYEN-JTNHKYCSSA-N
XLogP0.49
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea with MolForge

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Launch Full Analysis

Related Compounds

(3aR,5R,7aR)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461729
6-methoxy-N-(4-piperidin-1-yloxolan-3-yl)pyrimidin-4-amine
CID 75594553
6-methoxy-N-[(3R,4R)-4-piperidin-1-yloxolan-3-yl]pyrimidin-4-amine
CID 50979577
(3aR,5S,7aR)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461441
3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea
CID 97474790
(3S,3aS,7aR)-1-(6-methoxypyrimidin-4-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 155902215
(1-{2-[(6-Methoxypyrimidin-4-yl)amino]ethyl}piperidin-2-yl)methanol
CID 50979272
N-[2-Oxo-2-(3-{[6-(1-piperidinyl)-4-pyrimidinyl]oxy}-1-pyrrolidinyl)ethyl]acetamide
CID 53185872
N-Methyl-3-{[6-(1-piperidinyl)-4-pyrimidinyl]oxy}-1-pyrrolidinecarboxamide
CID 53185883
6-ethoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrimidin-4-amine
CID 66317674
6-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]pyrimidin-4-amine
CID 66318747
N-[[1-(6-ethoxypyrimidin-4-yl)pyrrolidin-2-yl]methyl]-2-methoxyethanamine
CID 66318798

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea (CID 155901715) is 3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea is COc1cc(N2C[C@@H](NC(=O)N(C)C)[C@H]3OCCC[C@H]32)ncn1.
What is the InChIKey of 3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea?
The InChIKey is HQPMMCVUCWMYEN-JTNHKYCSSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-19(2)15(21)18-10-8-20(11-5-4-6-23-14(10)11)12-7-13(22-3)17-9-16-12/h7,9-11,14H,4-6,8H2,1-3H3,(H,18,21)/t10-,11-,14-/m1/s1.
What are the key properties of 3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea?
3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea has a molecular weight of 321.38 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,3aR,7aR)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 155901715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).