N-(3,4-ditert-butyl-1-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide

C22H37N3O2 — CID 130218493

IUPACN-(3,4-ditert-butyl-1-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide
SMILESCC(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2CC(NC(=O)C3COC3)CN12
InChIInChI=1S/C22H37N3O2/c1-13(2)19-24-18(22(6,7)8)17(21(3,4)5)16-9-15(10-25(16)19)23-20(26)14-11-27-12-14/h13-15,18H,9-12H2,1-8H3,(H,23,26)
InChIKeyRDQYHEOKSDDZBM-UHFFFAOYSA-N
MW375.56 g/mol
LogP3.61
Rot. Bonds3

About N-(3,4-ditert-butyl-1-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide

N-(3,4-ditert-butyl-1-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide (PubChem CID 130218493) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is N-(3,4-ditert-butyl-1-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-ditert-butyl-1-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide
PubChem CID130218493
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC NameN-(3,4-ditert-butyl-1-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide
SMILESCC(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2CC(NC(=O)C3COC3)CN12
InChIInChI=1S/C22H37N3O2/c1-13(2)19-24-18(22(6,7)8)17(21(3,4)5)16-9-15(10-25(16)19)23-20(26)14-11-27-12-14/h13-15,18H,9-12H2,1-8H3,(H,23,26)
InChIKeyRDQYHEOKSDDZBM-UHFFFAOYSA-N
XLogP3.61
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide
CID 130208713
N-(3-amino-1,4-dimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide
CID 135159570
1-acetyl-N-[3,4-ditert-butyl-1-(1-ethylsulfanylethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide
CID 130218625
1-[(3S,6S)-1,4-ditert-butyl-3-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea
CID 130218724
N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide
CID 130208883
N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide
CID 130208882
3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide
CID 130208736
(3-methyloxetan-3-yl)-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)methanone
CID 130208785
(3S)-N-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]oxane-3-carboxamide
CID 129424104
1-[6,8,9-tritert-butyl-3-(hydroxymethyl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]ethanone
CID 130208805
1-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid
CID 130208968
methyl 2-(6,8,9-tritert-butyl-3-oxo-4,8-dihydro-1H-pyrazino[1,2-c]pyrimidin-2-yl)acetate
CID 130208808

Frequently Asked Questions

What is the IUPAC name of N-(3,4-ditert-butyl-1-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide?
The IUPAC name of N-(3,4-ditert-butyl-1-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide (CID 130218493) is N-(3,4-ditert-butyl-1-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide.
What is the SMILES notation for N-(3,4-ditert-butyl-1-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide?
The canonical SMILES for N-(3,4-ditert-butyl-1-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide is CC(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2CC(NC(=O)C3COC3)CN12.
What is the InChIKey of N-(3,4-ditert-butyl-1-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide?
The InChIKey is RDQYHEOKSDDZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-13(2)19-24-18(22(6,7)8)17(21(3,4)5)16-9-15(10-25(16)19)23-20(26)14-11-27-12-14/h13-15,18H,9-12H2,1-8H3,(H,23,26).
What are the key properties of N-(3,4-ditert-butyl-1-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide?
N-(3,4-ditert-butyl-1-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide has a molecular weight of 375.56 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-ditert-butyl-1-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide is sourced from PubChem (CID 130218493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).