ethyl 1-[1-[4-(dimethylamino)pyrimidin-5-yl]piperidine-4-carbonyl]piperidine-4-carboxylate

C20H31N5O3 — CID 53165567

IUPACethyl 1-[1-[4-(dimethylamino)pyrimidin-5-yl]piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(c3cncnc3N(C)C)CC2)CC1
InChIInChI=1S/C20H31N5O3/c1-4-28-20(27)16-7-11-25(12-8-16)19(26)15-5-9-24(10-6-15)17-13-21-14-22-18(17)23(2)3/h13-16H,4-12H2,1-3H3
InChIKeyVNTJFJBSGRZFHY-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.56
Rot. Bonds5

About ethyl 1-[1-[4-(dimethylamino)pyrimidin-5-yl]piperidine-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-[4-(dimethylamino)pyrimidin-5-yl]piperidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 53165567) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 1-[1-[4-(dimethylamino)pyrimidin-5-yl]piperidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[4-(dimethylamino)pyrimidin-5-yl]piperidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID53165567
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Nameethyl 1-[1-[4-(dimethylamino)pyrimidin-5-yl]piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(c3cncnc3N(C)C)CC2)CC1
InChIInChI=1S/C20H31N5O3/c1-4-28-20(27)16-7-11-25(12-8-16)19(26)15-5-9-24(10-6-15)17-13-21-14-22-18(17)23(2)3/h13-16H,4-12H2,1-3H3
InChIKeyVNTJFJBSGRZFHY-UHFFFAOYSA-N
XLogP1.56
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[4-(dimethylamino)pyrimidin-5-yl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[4-(dimethylamino)pyrimidin-5-yl]piperidine-4-carbonyl]piperidine-4-carboxylate (CID 53165567) is ethyl 1-[1-[4-(dimethylamino)pyrimidin-5-yl]piperidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[4-(dimethylamino)pyrimidin-5-yl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[4-(dimethylamino)pyrimidin-5-yl]piperidine-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCN(c3cncnc3N(C)C)CC2)CC1.
What is the InChIKey of ethyl 1-[1-[4-(dimethylamino)pyrimidin-5-yl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is VNTJFJBSGRZFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-4-28-20(27)16-7-11-25(12-8-16)19(26)15-5-9-24(10-6-15)17-13-21-14-22-18(17)23(2)3/h13-16H,4-12H2,1-3H3.
What are the key properties of ethyl 1-[1-[4-(dimethylamino)pyrimidin-5-yl]piperidine-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-[4-(dimethylamino)pyrimidin-5-yl]piperidine-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[4-(dimethylamino)pyrimidin-5-yl]piperidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 53165567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).