1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone

C22H29N7O2 — CID 71172084

IUPAC1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(CNc2nccc(/C(N)=C3/Nc4ccccc4O3)n2)CC1
InChIInChI=1S/C22H29N7O2/c1-28(2)14-19(30)29-11-8-15(9-12-29)13-25-22-24-10-7-17(27-22)20(23)21-26-16-5-3-4-6-18(16)31-21/h3-7,10,15,26H,8-9,11-14,23H2,1-2H3,(H,24,25,27)/b21-20+
InChIKeyZMTNFWJTYWNWFQ-QZQOTICOSA-N
MW423.52 g/mol
LogP1.78
Rot. Bonds6

About 1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 71172084) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID71172084
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(CNc2nccc(/C(N)=C3/Nc4ccccc4O3)n2)CC1
InChIInChI=1S/C22H29N7O2/c1-28(2)14-19(30)29-11-8-15(9-12-29)13-25-22-24-10-7-17(27-22)20(23)21-26-16-5-3-4-6-18(16)31-21/h3-7,10,15,26H,8-9,11-14,23H2,1-2H3,(H,24,25,27)/b21-20+
InChIKeyZMTNFWJTYWNWFQ-QZQOTICOSA-N
XLogP1.78
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 71172084) is 1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC(CNc2nccc(/C(N)=C3/Nc4ccccc4O3)n2)CC1.
What is the InChIKey of 1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is ZMTNFWJTYWNWFQ-QZQOTICOSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-28(2)14-19(30)29-11-8-15(9-12-29)13-25-22-24-10-7-17(27-22)20(23)21-26-16-5-3-4-6-18(16)31-21/h3-7,10,15,26H,8-9,11-14,23H2,1-2H3,(H,24,25,27)/b21-20+.
What are the key properties of 1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 423.52 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 71172084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).