[(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol

C25H39N3O2 — CID 130209000

IUPAC[(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol
SMILESCOc1ccc(CN2CC3=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N3C[C@@H]2CO)cc1
InChIInChI=1S/C25H39N3O2/c1-17-22(24(2,3)4)21-15-27(13-18-9-11-20(30-8)12-10-18)19(16-29)14-28(21)23(26-17)25(5,6)7/h9-12,17,19,29H,13-16H2,1-8H3/t17-,19+/m0/s1
InChIKeyVMKGCMWENJCXPQ-PKOBYXMFSA-N
MW413.61 g/mol
LogP4.32
Rot. Bonds4

About [(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol

[(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol (PubChem CID 130209000) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is [(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol
PubChem CID130209000
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name[(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol
SMILESCOc1ccc(CN2CC3=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N3C[C@@H]2CO)cc1
InChIInChI=1S/C25H39N3O2/c1-17-22(24(2,3)4)21-15-27(13-18-9-11-20(30-8)12-10-18)19(16-29)14-28(21)23(26-17)25(5,6)7/h9-12,17,19,29H,13-16H2,1-8H3/t17-,19+/m0/s1
InChIKeyVMKGCMWENJCXPQ-PKOBYXMFSA-N
XLogP4.32
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol?
The IUPAC name of [(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) is [(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol.
What is the SMILES notation for [(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol?
The canonical SMILES for [(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol is COc1ccc(CN2CC3=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N3C[C@@H]2CO)cc1.
What is the InChIKey of [(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol?
The InChIKey is VMKGCMWENJCXPQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-17-22(24(2,3)4)21-15-27(13-18-9-11-20(30-8)12-10-18)19(16-29)14-28(21)23(26-17)25(5,6)7/h9-12,17,19,29H,13-16H2,1-8H3/t17-,19+/m0/s1.
What are the key properties of [(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol?
[(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol has a molecular weight of 413.61 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8S)-6,9-ditert-butyl-2-[(4-methoxyphenyl)methyl]-8-methyl-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-3-yl]methanol is sourced from PubChem (CID 130209000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).