4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide

C18H21N5O4 — CID 137028638

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1cc(=O)[nH]cn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H21N5O4/c24-17-8-14(20-11-21-17)9-19-18(25)23-5-3-22(4-6-23)10-13-1-2-15-16(7-13)27-12-26-15/h1-2,7-8,11H,3-6,9-10,12H2,(H,19,25)(H,20,21,24)
InChIKeySZSOJPUFCCORIP-UHFFFAOYSA-N
MW371.40 g/mol
LogP0.53
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide (PubChem CID 137028638) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide
PubChem CID137028638
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1cc(=O)[nH]cn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H21N5O4/c24-17-8-14(20-11-21-17)9-19-18(25)23-5-3-22(4-6-23)10-13-1-2-15-16(7-13)27-12-26-15/h1-2,7-8,11H,3-6,9-10,12H2,(H,19,25)(H,20,21,24)
InChIKeySZSOJPUFCCORIP-UHFFFAOYSA-N
XLogP0.53
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 94478472
4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide
CID 51084994
4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 119065330
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 110301206
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dihydroxyphenyl)piperazine-1-carboxamide
CID 108895611
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
4-(1,3-benzodioxol-5-ylmethyl)-N-(1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 108814212
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 94493911
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105659
4-(1,3-benzodioxol-5-ylmethyl)-N-[3-(4-tert-butylphenoxy)propyl]piperazine-1-carboxamide
CID 108882957
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methyl-1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 51107485

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide (CID 137028638) is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide is O=C(NCc1cc(=O)[nH]cn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide?
The InChIKey is SZSOJPUFCCORIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c24-17-8-14(20-11-21-17)9-19-18(25)23-5-3-22(4-6-23)10-13-1-2-15-16(7-13)27-12-26-15/h1-2,7-8,11H,3-6,9-10,12H2,(H,19,25)(H,20,21,24).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide has a molecular weight of 371.40 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 137028638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).