5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin

C22H39N3O2Sn — CID 162372932

IUPAC5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin
SMILESCCCCC(CCCC)(CCCC)[Sn]c1ncc(NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C13H27.C9H12N3O2.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2,3)14-8(13)12-7-4-10-6-11-5-7;/h4-12H2,1-3H3;4-5H,1-3H3,(H,12,13);
InChIKeyPRXCYNWZEXBZMR-UHFFFAOYSA-N
MW496.28 g/mol
LogP5.88
Rot. Bonds12

About 5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin

5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin (PubChem CID 162372932) has the molecular formula C22H39N3O2Sn and a molecular weight of 496.28 g/mol. Its IUPAC name is 5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin.

Molecular Properties

Compound Name5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin
PubChem CID162372932
Molecular FormulaC22H39N3O2Sn
Molecular Weight496.28 g/mol
Exact Mass497.21
IUPAC Name5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin
SMILESCCCCC(CCCC)(CCCC)[Sn]c1ncc(NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C13H27.C9H12N3O2.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2,3)14-8(13)12-7-4-10-6-11-5-7;/h4-12H2,1-3H3;4-5H,1-3H3,(H,12,13);
InChIKeyPRXCYNWZEXBZMR-UHFFFAOYSA-N
XLogP5.88
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.28
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-butylnonan-5-yl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]tin
CID 162372933
tert-butyl N-[6-[formyl(pentyl)amino]-3-pyridinyl]carbamate
CID 123908026
tert-butyl N-[6-(dipropylamino)-3-pyridinyl]carbamate
CID 113015728
tert-butyl N-(1-ethylpyrazol-4-yl)carbamate
CID 65142970
5-butylnonan-5-yl-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]tin
CID 141038225
tert-butyl N-(5-hexylthiophen-3-yl)carbamate
CID 114749403
tert-butyl N-[6-(methoxymethyl)-3-pyridinyl]carbamate
CID 174674918
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate
CID 123540990
diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate
CID 69267799
tert-butyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 65142733
tert-butyl N-[6-(4-chloroanilino)-3-pyridinyl]carbamate
CID 113018638

Frequently Asked Questions

What is the IUPAC name of 5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin?
The IUPAC name of 5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin (CID 162372932) is 5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin.
What is the SMILES notation for 5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin?
The canonical SMILES for 5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin is CCCCC(CCCC)(CCCC)[Sn]c1ncc(NC(=O)OC(C)(C)C)cn1.
What is the InChIKey of 5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin?
The InChIKey is PRXCYNWZEXBZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27.C9H12N3O2.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2,3)14-8(13)12-7-4-10-6-11-5-7;/h4-12H2,1-3H3;4-5H,1-3H3,(H,12,13);.
What are the key properties of 5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin?
5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin has a molecular weight of 496.28 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin is sourced from PubChem (CID 162372932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).