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

C20H36N4O — CID 130218724

IUPAC1-[(3S,6S)-1,4-ditert-butyl-3-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea
SMILESCNC(=O)N[C@H]1CC2=C(C(C)(C)C)[C@H](C(C)C)N=C(C(C)(C)C)N2C1
InChIInChI=1S/C20H36N4O/c1-12(2)16-15(19(3,4)5)14-10-13(22-18(25)21-9)11-24(14)17(23-16)20(6,7)8/h12-13,16H,10-11H2,1-9H3,(H2,21,22,25)/t13-,16-/m0/s1
InChIKeyYMGIFLRVNPDWHC-BBRMVZONSA-N
MW348.54 g/mol
LogP3.77
Rot. Bonds2

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

1-[(3S,6S)-1,4-ditert-butyl-3-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea (PubChem CID 130218724) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-[(3S,6S)-1,4-ditert-butyl-3-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3S,6S)-1,4-ditert-butyl-3-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea
PubChem CID130218724
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name1-[(3S,6S)-1,4-ditert-butyl-3-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea
SMILESCNC(=O)N[C@H]1CC2=C(C(C)(C)C)[C@H](C(C)C)N=C(C(C)(C)C)N2C1
InChIInChI=1S/C20H36N4O/c1-12(2)16-15(19(3,4)5)14-10-13(22-18(25)21-9)11-24(14)17(23-16)20(6,7)8/h12-13,16H,10-11H2,1-9H3,(H2,21,22,25)/t13-,16-/m0/s1
InChIKeyYMGIFLRVNPDWHC-BBRMVZONSA-N
XLogP3.77
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide
CID 130208882
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;N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]acetamide;N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2,2-difluoroacetamide;N-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylacetamide;N-[[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide;N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-N-methylacetamide;N-[[(3S,6R)-1,4-ditert-butyl-3-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide;ethane
CID 160783403
N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)oxetane-3-carboxamide
CID 130208713
(3S,6S)-1,4-ditert-butyl-3-methyl-N-(methylsulfamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 130208894
1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide
CID 130208932
N-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclobutane-1-sulfonamide
CID 130208929
(3S,6S)-1,4-ditert-butyl-N-(tert-butylsulfamoyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 130208893
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
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-[(3S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-carboxylic acid
CID 130208968
(3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
CID 130208901

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,6S)-1,4-ditert-butyl-3-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea?
The IUPAC name of 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) is 1-[(3S,6S)-1,4-ditert-butyl-3-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea.
What is the SMILES notation for 1-[(3S,6S)-1,4-ditert-butyl-3-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea?
The canonical SMILES for 1-[(3S,6S)-1,4-ditert-butyl-3-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea is CNC(=O)N[C@H]1CC2=C(C(C)(C)C)[C@H](C(C)C)N=C(C(C)(C)C)N2C1.
What is the InChIKey of 1-[(3S,6S)-1,4-ditert-butyl-3-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea?
The InChIKey is YMGIFLRVNPDWHC-BBRMVZONSA-N. The full InChI is InChI=1S/C20H36N4O/c1-12(2)16-15(19(3,4)5)14-10-13(22-18(25)21-9)11-24(14)17(23-16)20(6,7)8/h12-13,16H,10-11H2,1-9H3,(H2,21,22,25)/t13-,16-/m0/s1.
What are the key properties of 1-[(3S,6S)-1,4-ditert-butyl-3-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea?
1-[(3S,6S)-1,4-ditert-butyl-3-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea has a molecular weight of 348.54 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,6S)-1,4-ditert-butyl-3-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylurea is sourced from PubChem (CID 130218724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).