4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one

C17H21Cl2N5O2 — CID 139509517

IUPAC4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one
SMILESCC1(CN)CCN(c2nc(N)c(Oc3cccc(Cl)c3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C17H21Cl2N5O2/c1-17(9-20)5-7-24(8-6-17)16-22-14(21)13(15(25)23-16)26-11-4-2-3-10(18)12(11)19/h2-4H,5-9,20H2,1H3,(H3,21,22,23,25)
InChIKeyZXEUKGBOXKXTQH-UHFFFAOYSA-N
MW398.29 g/mol
LogP3.02
Rot. Bonds4

About 4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one

4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one (PubChem CID 139509517) has the molecular formula C17H21Cl2N5O2 and a molecular weight of 398.29 g/mol. Its IUPAC name is 4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one
PubChem CID139509517
Molecular FormulaC17H21Cl2N5O2
Molecular Weight398.29 g/mol
Exact Mass397.11
IUPAC Name4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one
SMILESCC1(CN)CCN(c2nc(N)c(Oc3cccc(Cl)c3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C17H21Cl2N5O2/c1-17(9-20)5-7-24(8-6-17)16-22-14(21)13(15(25)23-16)26-11-4-2-3-10(18)12(11)19/h2-4H,5-9,20H2,1H3,(H3,21,22,23,25)
InChIKeyZXEUKGBOXKXTQH-UHFFFAOYSA-N
XLogP3.02
TPSA110.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one (CID 139509517) is 4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one is CC1(CN)CCN(c2nc(N)c(Oc3cccc(Cl)c3Cl)c(=O)[nH]2)CC1.
What is the InChIKey of 4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one?
The InChIKey is ZXEUKGBOXKXTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5O2/c1-17(9-20)5-7-24(8-6-17)16-22-14(21)13(15(25)23-16)26-11-4-2-3-10(18)12(11)19/h2-4H,5-9,20H2,1H3,(H3,21,22,23,25).
What are the key properties of 4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one?
4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one has a molecular weight of 398.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 139509517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).