(3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

C21H40N4O2S — CID 130208901

IUPAC(3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESCCCCN(C)S(=O)(=O)N[C@H]1CC2=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N2C1
InChIInChI=1S/C21H40N4O2S/c1-10-11-12-24(9)28(26,27)23-16-13-17-18(20(3,4)5)15(2)22-19(21(6,7)8)25(17)14-16/h15-16,23H,10-14H2,1-9H3/t15-,16-/m0/s1
InChIKeyDSDBSIZKIVBGPS-HOTGVXAUSA-N
MW412.64 g/mol
LogP3.77
Rot. Bonds6

About (3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

(3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (PubChem CID 130208901) has the molecular formula C21H40N4O2S and a molecular weight of 412.64 g/mol. Its IUPAC name is (3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

Molecular Properties

Compound Name(3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
PubChem CID130208901
Molecular FormulaC21H40N4O2S
Molecular Weight412.64 g/mol
Exact Mass412.29
IUPAC Name(3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESCCCCN(C)S(=O)(=O)N[C@H]1CC2=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N2C1
InChIInChI=1S/C21H40N4O2S/c1-10-11-12-24(9)28(26,27)23-16-13-17-18(20(3,4)5)15(2)22-19(21(6,7)8)25(17)14-16/h15-16,23H,10-14H2,1-9H3/t15-,16-/m0/s1
InChIKeyDSDBSIZKIVBGPS-HOTGVXAUSA-N
XLogP3.77
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.64
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,6S)-1,4-ditert-butyl-3-methyl-N-(methylsulfamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 130208894
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
N-[(3S,6S)-4-tert-butyl-1-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3,3-difluorocyclobutane-1-sulfonamide
CID 130218807
(3S,6R)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 130208868
3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide
CID 130208736
(1R,2S,3R)-1-[[butyl(methyl)sulfamoyl]amino]-2,3-dimethylcyclohexane
CID 99849696
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
N-methyl-N-[(3S)-1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclopropanesulfonamide
CID 130219348
N-(1-ethyl-3,4-dimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)azetidine-1-sulfonamide
CID 126756903
lithium N-butyl-N-methylsulfamate
CID 156663385
3-[[butyl(methyl)sulfamoyl]amino]-2-methylpiperidine;hydrochloride
CID 120726699
[[methyl-[3-(propylamino)propyl]sulfamoyl]amino]cyclooctane
CID 106058824

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The IUPAC name of (3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (CID 130208901) is (3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.
What is the SMILES notation for (3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The canonical SMILES for (3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is CCCCN(C)S(=O)(=O)N[C@H]1CC2=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N2C1.
What is the InChIKey of (3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The InChIKey is DSDBSIZKIVBGPS-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H40N4O2S/c1-10-11-12-24(9)28(26,27)23-16-13-17-18(20(3,4)5)15(2)22-19(21(6,7)8)25(17)14-16/h15-16,23H,10-14H2,1-9H3/t15-,16-/m0/s1.
What are the key properties of (3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
(3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine has a molecular weight of 412.64 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1,4-ditert-butyl-6-[[butyl(methyl)sulfamoyl]amino]-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 130208901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).