4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C21H38N6O2 — CID 134133939

IUPAC4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCCCCCCC[C@@H]1N=C(N)N2CCCC2=C1C(=O)OCCCCN=C(N)N
InChIInChI=1S/C21H38N6O2/c1-2-3-4-5-6-7-11-16-18(17-12-10-14-27(17)21(24)26-16)19(28)29-15-9-8-13-25-20(22)23/h16H,2-15H2,1H3,(H2,24,26)(H4,22,23,25)/t16-/m0/s1
InChIKeyRPZSQRUVEMXNJB-INIZCTEOSA-N
MW406.58 g/mol
LogP2.38
Rot. Bonds13

About 4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 134133939) has the molecular formula C21H38N6O2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID134133939
Molecular FormulaC21H38N6O2
Molecular Weight406.58 g/mol
Exact Mass406.31
IUPAC Name4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCCCCCCC[C@@H]1N=C(N)N2CCCC2=C1C(=O)OCCCCN=C(N)N
InChIInChI=1S/C21H38N6O2/c1-2-3-4-5-6-7-11-16-18(17-12-10-14-27(17)21(24)26-16)19(28)29-15-9-8-13-25-20(22)23/h16H,2-15H2,1H3,(H2,24,26)(H4,22,23,25)/t16-/m0/s1
InChIKeyRPZSQRUVEMXNJB-INIZCTEOSA-N
XLogP2.38
TPSA132.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(diaminomethylideneamino)butyl (3S)-1-amino-3-heptyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 134136973
(3R)-1-amino-3-undecyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylic acid
CID 132966100
4-(diaminomethylideneamino)butyl (1S,10R)-10-nonyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6-diene-5-carboxylate
CID 163147435
4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate
CID 134145908
9-[(3R)-1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-3-yl]nonyl (1S,4S,5R,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
CID 102277161
6-(diaminomethylideneamino)hexyl 9-amino-7-nonyl-1-oxa-8,10-diazaspiro[4.5]dec-8-ene-6-carboxylate
CID 163117190
oxalic acid;2-tetradecylguanidine
CID 88685065
4-(diaminomethylideneamino)butyl (4S,5S,6R,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene-5-carboxylate
CID 134940580
4-[carbamimidoyl(hydroxy)amino]butyl (3S,7R)-1-amino-7-[(Z,2R)-2-hydroxynon-5-enyl]-3-pentyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 163121096
dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate
CID 10395232
2-(6-oxohenicosyl)guanidine
CID 163454706
hexyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 102195533

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of 4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 134133939) is 4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for 4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for 4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCCCCCCC[C@@H]1N=C(N)N2CCCC2=C1C(=O)OCCCCN=C(N)N.
What is the InChIKey of 4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is RPZSQRUVEMXNJB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H38N6O2/c1-2-3-4-5-6-7-11-16-18(17-12-10-14-27(17)21(24)26-16)19(28)29-15-9-8-13-25-20(22)23/h16H,2-15H2,1H3,(H2,24,26)(H4,22,23,25)/t16-/m0/s1.
What are the key properties of 4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 406.58 g/mol, XLogP of 2.38, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)butyl (3S)-1-amino-3-octyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 134133939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).