(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione

C11H20N6O4 — CID 175370449

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)[nH]c1=O.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N4O2.C5H6N2O2/c7-4(5(11)12)2-1-3-10-6(8)9;1-7-3-2-4(8)6-5(7)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-3H,1H3,(H,6,8,9)/t4-;/m0./s1
InChIKeyZRZDMDPGGHQSMT-WCCKRBBISA-N
MW300.32 g/mol
LogP-2.47
Rot. Bonds5

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione (PubChem CID 175370449) has the molecular formula C11H20N6O4 and a molecular weight of 300.32 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione
PubChem CID175370449
Molecular FormulaC11H20N6O4
Molecular Weight300.32 g/mol
Exact Mass300.15
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)[nH]c1=O.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N4O2.C5H6N2O2/c7-4(5(11)12)2-1-3-10-6(8)9;1-7-3-2-4(8)6-5(7)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-3H,1H3,(H,6,8,9)/t4-;/m0./s1
InChIKeyZRZDMDPGGHQSMT-WCCKRBBISA-N
XLogP-2.47
TPSA182.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 5-2.47
H-Bond Donors ≤ 55
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

CID 44413723
CID 44413723
CID 642655
CID 642655
CID 21588567
CID 21588567
CID 21252811
CID 21252811
CID 22326313
CID 22326313
CID 42641668
CID 42641668
CID 70255478
CID 70255478
CID 102214321
CID 102214321
CID 158107411
CID 158107411
CID 159752510
CID 159752510
CID 171442578
CID 171442578
CID 175370451
CID 175370451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione (CID 175370449) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione is Cn1ccc(=O)[nH]c1=O.NC(N)=NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione?
The InChIKey is ZRZDMDPGGHQSMT-WCCKRBBISA-N. The full InChI is InChI=1S/C6H14N4O2.C5H6N2O2/c7-4(5(11)12)2-1-3-10-6(8)9;1-7-3-2-4(8)6-5(7)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-3H,1H3,(H,6,8,9)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione has a molecular weight of 300.32 g/mol, XLogP of -2.47, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 175370449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).