[1-[4-chloro-1-(3-methoxypropyl)-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid

C14H21ClN4O4 — CID 140869125

IUPAC[1-[4-chloro-1-(3-methoxypropyl)-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
SMILESCOCCCn1c(N2CCC(NC(=O)O)CC2)nc(Cl)cc1=O
InChIInChI=1S/C14H21ClN4O4/c1-23-8-2-5-19-12(20)9-11(15)17-13(19)18-6-3-10(4-7-18)16-14(21)22/h9-10,16H,2-8H2,1H3,(H,21,22)
InChIKeyNOHNTRUNGHKAOE-UHFFFAOYSA-N
MW344.80 g/mol
LogP1.17
Rot. Bonds6

About [1-[4-chloro-1-(3-methoxypropyl)-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid

[1-[4-chloro-1-(3-methoxypropyl)-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid (PubChem CID 140869125) has the molecular formula C14H21ClN4O4 and a molecular weight of 344.80 g/mol. Its IUPAC name is [1-[4-chloro-1-(3-methoxypropyl)-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-chloro-1-(3-methoxypropyl)-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
PubChem CID140869125
Molecular FormulaC14H21ClN4O4
Molecular Weight344.80 g/mol
Exact Mass344.13
IUPAC Name[1-[4-chloro-1-(3-methoxypropyl)-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
SMILESCOCCCn1c(N2CCC(NC(=O)O)CC2)nc(Cl)cc1=O
InChIInChI=1S/C14H21ClN4O4/c1-23-8-2-5-19-12(20)9-11(15)17-13(19)18-6-3-10(4-7-18)16-14(21)22/h9-10,16H,2-8H2,1H3,(H,21,22)
InChIKeyNOHNTRUNGHKAOE-UHFFFAOYSA-N
XLogP1.17
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-1-(3-methoxypropyl)-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[4-chloro-1-(3-methoxypropyl)-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid (CID 140869125) is [1-[4-chloro-1-(3-methoxypropyl)-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[4-chloro-1-(3-methoxypropyl)-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[4-chloro-1-(3-methoxypropyl)-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid is COCCCn1c(N2CCC(NC(=O)O)CC2)nc(Cl)cc1=O.
What is the InChIKey of [1-[4-chloro-1-(3-methoxypropyl)-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid?
The InChIKey is NOHNTRUNGHKAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O4/c1-23-8-2-5-19-12(20)9-11(15)17-13(19)18-6-3-10(4-7-18)16-14(21)22/h9-10,16H,2-8H2,1H3,(H,21,22).
What are the key properties of [1-[4-chloro-1-(3-methoxypropyl)-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid?
[1-[4-chloro-1-(3-methoxypropyl)-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid has a molecular weight of 344.80 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-1-(3-methoxypropyl)-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 140869125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).