(3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide

C22H33N5O2 — CID 138666505

IUPAC(3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
SMILESC=N/C(NC1(C)CC1)=C(\CC)C(C(=O)N(CC)Cc1cc(OC)ncn1)=C(C)C
InChIInChI=1S/C22H33N5O2/c1-8-17(20(23-6)26-22(5)10-11-22)19(15(3)4)21(28)27(9-2)13-16-12-18(29-7)25-14-24-16/h12,14,26H,6,8-11,13H2,1-5,7H3/b20-17-
InChIKeyUXWSONFJDXGVPN-JZJYNLBNSA-N
MW399.54 g/mol
LogP3.63
Rot. Bonds10

About (3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide

(3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide (PubChem CID 138666505) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide.

Molecular Properties

Compound Name(3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
PubChem CID138666505
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name(3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide
SMILESC=N/C(NC1(C)CC1)=C(\CC)C(C(=O)N(CC)Cc1cc(OC)ncn1)=C(C)C
InChIInChI=1S/C22H33N5O2/c1-8-17(20(23-6)26-22(5)10-11-22)19(15(3)4)21(28)27(9-2)13-16-12-18(29-7)25-14-24-16/h12,14,26H,6,8-11,13H2,1-5,7H3/b20-17-
InChIKeyUXWSONFJDXGVPN-JZJYNLBNSA-N
XLogP3.63
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
The IUPAC name of (3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide (CID 138666505) is (3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide.
What is the SMILES notation for (3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
The canonical SMILES for (3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide is C=N/C(NC1(C)CC1)=C(\CC)C(C(=O)N(CC)Cc1cc(OC)ncn1)=C(C)C.
What is the InChIKey of (3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
The InChIKey is UXWSONFJDXGVPN-JZJYNLBNSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-8-17(20(23-6)26-22(5)10-11-22)19(15(3)4)21(28)27(9-2)13-16-12-18(29-7)25-14-24-16/h12,14,26H,6,8-11,13H2,1-5,7H3/b20-17-.
What are the key properties of (3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide?
(3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide has a molecular weight of 399.54 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-ethyl-N-[(6-methoxypyrimidin-4-yl)methyl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentanamide is sourced from PubChem (CID 138666505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).