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

C17H30N2O — CID 130208835

IUPAC[(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol
SMILESC[C@H]1N=C(C(C)(C)C)N2C[C@H](CO)CC2=C1C(C)(C)C
InChIInChI=1S/C17H30N2O/c1-11-14(16(2,3)4)13-8-12(10-20)9-19(13)15(18-11)17(5,6)7/h11-12,20H,8-10H2,1-7H3/t11-,12-/m1/s1
InChIKeyCMCSFBNGEFCBAU-VXGBXAGGSA-N
MW278.44 g/mol
LogP3.45
Rot. Bonds1

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

[(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol (PubChem CID 130208835) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is [(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol.

Molecular Properties

Compound Name[(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol
PubChem CID130208835
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name[(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol
SMILESC[C@H]1N=C(C(C)(C)C)N2C[C@H](CO)CC2=C1C(C)(C)C
InChIInChI=1S/C17H30N2O/c1-11-14(16(2,3)4)13-8-12(10-20)9-19(13)15(18-11)17(5,6)7/h11-12,20H,8-10H2,1-7H3/t11-,12-/m1/s1
InChIKeyCMCSFBNGEFCBAU-VXGBXAGGSA-N
XLogP3.45
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonitrile
CID 130208855
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
[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol
CID 130218583
[(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol
CID 130209000
N-[[1,3-ditert-butyl-4-[2-(disulfanyl)propan-2-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]methanesulfonamide
CID 130219019
3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide
CID 130208736
1-(3,5-dimethyl-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662656
1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 22115997
[3-(2,2-dimethylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 105391878
2-[(3S,6S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile
CID 130218698
3-(6,8,9-tritert-butyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl)propanoic acid
CID 130208797
1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168661949

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol?
The IUPAC name of [(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol (CID 130208835) is [(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol.
What is the SMILES notation for [(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol?
The canonical SMILES for [(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol is C[C@H]1N=C(C(C)(C)C)N2C[C@H](CO)CC2=C1C(C)(C)C.
What is the InChIKey of [(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol?
The InChIKey is CMCSFBNGEFCBAU-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H30N2O/c1-11-14(16(2,3)4)13-8-12(10-20)9-19(13)15(18-11)17(5,6)7/h11-12,20H,8-10H2,1-7H3/t11-,12-/m1/s1.
What are the key properties of [(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol?
[(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol has a molecular weight of 278.44 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanol is sourced from PubChem (CID 130208835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).