N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide

C18H31N3O — CID 130208882

IUPACN-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide
SMILESCC(=O)N[C@@H]1CC2=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N2C1
InChIInChI=1S/C18H31N3O/c1-11-15(17(3,4)5)14-9-13(20-12(2)22)10-21(14)16(19-11)18(6,7)8/h11,13H,9-10H2,1-8H3,(H,20,22)/t11-,13+/m0/s1
InChIKeyOGPBJXWEGWPVIC-WCQYABFASA-N
MW305.47 g/mol
LogP3.34
Rot. Bonds1

About N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide

N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide (PubChem CID 130208882) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide
PubChem CID130208882
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC NameN-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide
SMILESCC(=O)N[C@@H]1CC2=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N2C1
InChIInChI=1S/C18H31N3O/c1-11-15(17(3,4)5)14-9-13(20-12(2)22)10-21(14)16(19-11)18(6,7)8/h11,13H,9-10H2,1-8H3,(H,20,22)/t11-,13+/m0/s1
InChIKeyOGPBJXWEGWPVIC-WCQYABFASA-N
XLogP3.34
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide?
The IUPAC name of N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide (CID 130208882) is N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide is CC(=O)N[C@@H]1CC2=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N2C1.
What is the InChIKey of N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide?
The InChIKey is OGPBJXWEGWPVIC-WCQYABFASA-N. The full InChI is InChI=1S/C18H31N3O/c1-11-15(17(3,4)5)14-9-13(20-12(2)22)10-21(14)16(19-11)18(6,7)8/h11,13H,9-10H2,1-8H3,(H,20,22)/t11-,13+/m0/s1.
What are the key properties of N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide?
N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide has a molecular weight of 305.47 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 130208882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).