(3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide

C14H26N8O3 — CID 11729620

IUPAC(3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide
SMILESC/C(N)=N\CCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O
InChIInChI=1S/C14H26N8O3/c1-8(15)18-5-3-4-9(16)6-11(23)22(2)10-7-19-14(20-12(10)24)21-13(17)25/h9-10H,3-7,16H2,1-2H3,(H2,15,18)(H4,17,19,20,21,24,25)/t9-,10?/m0/s1
InChIKeyHLRHTGRTGIWXRE-RGURZIINSA-N
MW354.42 g/mol
LogP-2.16
Rot. Bonds7

About (3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide

(3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide (PubChem CID 11729620) has the molecular formula C14H26N8O3 and a molecular weight of 354.42 g/mol. Its IUPAC name is (3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide
PubChem CID11729620
Molecular FormulaC14H26N8O3
Molecular Weight354.42 g/mol
Exact Mass354.21
IUPAC Name(3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide
SMILESC/C(N)=N\CCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O
InChIInChI=1S/C14H26N8O3/c1-8(15)18-5-3-4-9(16)6-11(23)22(2)10-7-19-14(20-12(10)24)21-13(17)25/h9-10H,3-7,16H2,1-2H3,(H2,15,18)(H4,17,19,20,21,24,25)/t9-,10?/m0/s1
InChIKeyHLRHTGRTGIWXRE-RGURZIINSA-N
XLogP-2.16
TPSA181.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 5-2.16
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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide?
The IUPAC name of (3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide (CID 11729620) is (3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide.
What is the SMILES notation for (3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide?
The canonical SMILES for (3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide is C/C(N)=N\CCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O.
What is the InChIKey of (3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide?
The InChIKey is HLRHTGRTGIWXRE-RGURZIINSA-N. The full InChI is InChI=1S/C14H26N8O3/c1-8(15)18-5-3-4-9(16)6-11(23)22(2)10-7-19-14(20-12(10)24)21-13(17)25/h9-10H,3-7,16H2,1-2H3,(H2,15,18)(H4,17,19,20,21,24,25)/t9-,10?/m0/s1.
What are the key properties of (3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide?
(3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide has a molecular weight of 354.42 g/mol, XLogP of -2.16, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-6-(1-aminoethylideneamino)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-N-methylhexanamide is sourced from PubChem (CID 11729620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).