3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol

C17H27ClN4O — CID 54252664

IUPAC3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol
SMILESCCN(Cc1ccc(Cl)nc1)C1=C(C)CN(CCCO)CN1C
InChIInChI=1S/C17H27ClN4O/c1-4-22(12-15-6-7-16(18)19-10-15)17-14(2)11-21(8-5-9-23)13-20(17)3/h6-7,10,23H,4-5,8-9,11-13H2,1-3H3
InChIKeyQXWCDYACBSJSJJ-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.38
Rot. Bonds7

About 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol

3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol (PubChem CID 54252664) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol
PubChem CID54252664
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol
SMILESCCN(Cc1ccc(Cl)nc1)C1=C(C)CN(CCCO)CN1C
InChIInChI=1S/C17H27ClN4O/c1-4-22(12-15-6-7-16(18)19-10-15)17-14(2)11-21(8-5-9-23)13-20(17)3/h6-7,10,23H,4-5,8-9,11-13H2,1-3H3
InChIKeyQXWCDYACBSJSJJ-UHFFFAOYSA-N
XLogP2.38
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol?
The IUPAC name of 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol (CID 54252664) is 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol?
The canonical SMILES for 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol is CCN(Cc1ccc(Cl)nc1)C1=C(C)CN(CCCO)CN1C.
What is the InChIKey of 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol?
The InChIKey is QXWCDYACBSJSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-4-22(12-15-6-7-16(18)19-10-15)17-14(2)11-21(8-5-9-23)13-20(17)3/h6-7,10,23H,4-5,8-9,11-13H2,1-3H3.
What are the key properties of 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol?
3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol has a molecular weight of 338.88 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1,5-dimethyl-2,4-dihydropyrimidin-3-yl]propan-1-ol is sourced from PubChem (CID 54252664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).