3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine

C14H29N3 — CID 59996905

IUPAC3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine
SMILESCC(C)(C)N1CNC2CCN(C(C)(C)C)C2C1
InChIInChI=1S/C14H29N3/c1-13(2,3)16-9-12-11(15-10-16)7-8-17(12)14(4,5)6/h11-12,15H,7-10H2,1-6H3
InChIKeyCVDJCBOHUAQVDA-UHFFFAOYSA-N
MW239.41 g/mol
LogP1.89
Rot. Bonds

About 3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine

3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine (PubChem CID 59996905) has the molecular formula C14H29N3 and a molecular weight of 239.41 g/mol. Its IUPAC name is 3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine
PubChem CID59996905
Molecular FormulaC14H29N3
Molecular Weight239.41 g/mol
Exact Mass239.24
IUPAC Name3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine
SMILESCC(C)(C)N1CNC2CCN(C(C)(C)C)C2C1
InChIInChI=1S/C14H29N3/c1-13(2,3)16-9-12-11(15-10-16)7-8-17(12)14(4,5)6/h11-12,15H,7-10H2,1-6H3
InChIKeyCVDJCBOHUAQVDA-UHFFFAOYSA-N
XLogP1.89
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine with MolForge

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Related Compounds

1,4-ditert-butyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 164706292
1-tert-butyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 90337619
1,6-ditert-butyl-2,3a,4,5,7,7a-hexahydropyrazolo[3,4-c]pyridin-3-one
CID 59996923
7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine
CID 168735170
(4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine
CID 177091960
(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 58968201
1-tert-butyl-4-[(3S)-1-tert-butylpyrrolidin-3-yl]piperidine
CID 176629837
1-tert-butyl-4-[(3R)-1-tert-butylpyrrolidin-3-yl]piperidine
CID 176629990
2-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methanamine
CID 161009351
1,4-ditert-butyl-2-methylpiperazine
CID 58993903
(1R,6S)-8-tert-butyl-8-azabicyclo[4.3.1]decan-10-ol
CID 139039444
2-[(3R)-1-tert-butylpyrrolidin-3-yl]propan-2-ol
CID 177116525

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine (CID 59996905) is 3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine is CC(C)(C)N1CNC2CCN(C(C)(C)C)C2C1.
What is the InChIKey of 3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is CVDJCBOHUAQVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3/c1-13(2,3)16-9-12-11(15-10-16)7-8-17(12)14(4,5)6/h11-12,15H,7-10H2,1-6H3.
What are the key properties of 3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine?
3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 239.41 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2,4,4a,6,7,7a-hexahydro-1H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 59996905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).