[(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid

C15H16N4O2 — CID 150831148

IUPAC[(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid
SMILESC=CC[C@H](NC(=O)O)c1cc(-c2ncccc2N)ccn1
InChIInChI=1S/C15H16N4O2/c1-2-4-12(19-15(20)21)13-9-10(6-8-17-13)14-11(16)5-3-7-18-14/h2-3,5-9,12,19H,1,4,16H2,(H,20,21)/t12-/m0/s1
InChIKeyKLZMJVRLSMHMCY-LBPRGKRZSA-N
MW284.32 g/mol
LogP2.61
Rot. Bonds5

About [(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid

[(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid (PubChem CID 150831148) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is [(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid
PubChem CID150831148
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name[(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid
SMILESC=CC[C@H](NC(=O)O)c1cc(-c2ncccc2N)ccn1
InChIInChI=1S/C15H16N4O2/c1-2-4-12(19-15(20)21)13-9-10(6-8-17-13)14-11(16)5-3-7-18-14/h2-3,5-9,12,19H,1,4,16H2,(H,20,21)/t12-/m0/s1
InChIKeyKLZMJVRLSMHMCY-LBPRGKRZSA-N
XLogP2.61
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid?
The IUPAC name of [(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid (CID 150831148) is [(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid?
The canonical SMILES for [(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid is C=CC[C@H](NC(=O)O)c1cc(-c2ncccc2N)ccn1.
What is the InChIKey of [(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid?
The InChIKey is KLZMJVRLSMHMCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-2-4-12(19-15(20)21)13-9-10(6-8-17-13)14-11(16)5-3-7-18-14/h2-3,5-9,12,19H,1,4,16H2,(H,20,21)/t12-/m0/s1.
What are the key properties of [(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid?
[(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid has a molecular weight of 284.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid is sourced from PubChem (CID 150831148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).