tert-butyl (3S)-3-[[2-[(E)-[amino-(3,4-dichloroanilino)methylidene]amino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate

C22H29Cl2N7O2 — CID 122461395

IUPACtert-butyl (3S)-3-[[2-[(E)-[amino-(3,4-dichloroanilino)methylidene]amino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCc1cc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(/N=C(\N)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C22H29Cl2N7O2/c1-13-10-18(27-15-6-5-9-31(12-15)21(32)33-22(2,3)4)29-20(26-13)30-19(25)28-14-7-8-16(23)17(24)11-14/h7-8,10-11,15H,5-6,9,12H2,1-4H3,(H4,25,26,27,28,29,30)/t15-/m0/s1
InChIKeyMBZLSNAOSNDHEB-HNNXBMFYSA-N
MW494.43 g/mol
LogP4.96
Rot. Bonds4

About tert-butyl (3S)-3-[[2-[(E)-[amino-(3,4-dichloroanilino)methylidene]amino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[2-[(E)-[amino-(3,4-dichloroanilino)methylidene]amino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 122461395) has the molecular formula C22H29Cl2N7O2 and a molecular weight of 494.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[(E)-[amino-(3,4-dichloroanilino)methylidene]amino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-[(E)-[amino-(3,4-dichloroanilino)methylidene]amino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID122461395
Molecular FormulaC22H29Cl2N7O2
Molecular Weight494.43 g/mol
Exact Mass493.18
IUPAC Nametert-butyl (3S)-3-[[2-[(E)-[amino-(3,4-dichloroanilino)methylidene]amino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCc1cc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(/N=C(\N)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C22H29Cl2N7O2/c1-13-10-18(27-15-6-5-9-31(12-15)21(32)33-22(2,3)4)29-20(26-13)30-19(25)28-14-7-8-16(23)17(24)11-14/h7-8,10-11,15H,5-6,9,12H2,1-4H3,(H4,25,26,27,28,29,30)/t15-/m0/s1
InChIKeyMBZLSNAOSNDHEB-HNNXBMFYSA-N
XLogP4.96
TPSA117.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl (3S)-3-[[2-[(E)-[amino-(3,4-dichloroanilino)methylidene]amino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-[(E)-[amino-(3,4-dichloroanilino)methylidene]amino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 122461395) is tert-butyl (3S)-3-[[2-[(E)-[amino-(3,4-dichloroanilino)methylidene]amino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-[(E)-[amino-(3,4-dichloroanilino)methylidene]amino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-[(E)-[amino-(3,4-dichloroanilino)methylidene]amino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is Cc1cc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(/N=C(\N)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of tert-butyl (3S)-3-[[2-[(E)-[amino-(3,4-dichloroanilino)methylidene]amino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is MBZLSNAOSNDHEB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29Cl2N7O2/c1-13-10-18(27-15-6-5-9-31(12-15)21(32)33-22(2,3)4)29-20(26-13)30-19(25)28-14-7-8-16(23)17(24)11-14/h7-8,10-11,15H,5-6,9,12H2,1-4H3,(H4,25,26,27,28,29,30)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-[(E)-[amino-(3,4-dichloroanilino)methylidene]amino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[2-[(E)-[amino-(3,4-dichloroanilino)methylidene]amino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 494.43 g/mol, XLogP of 4.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-[(E)-[amino-(3,4-dichloroanilino)methylidene]amino]-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 122461395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).