3-[[di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile

C27H48N5O4P — CID 20813455

IUPAC3-[[di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
SMILESCCCCCCCNc1nc(=O)n(C2CC(OP(OCCC#N)N(C(C)C)C(C)C)C(CC)O2)cc1C
InChIInChI=1S/C27H48N5O4P/c1-8-10-11-12-13-16-29-26-22(7)19-31(27(33)30-26)25-18-24(23(9-2)35-25)36-37(34-17-14-15-28)32(20(3)4)21(5)6/h19-21,23-25H,8-14,16-18H2,1-7H3,(H,29,30,33)
InChIKeyUNACFZCANLNKMC-UHFFFAOYSA-N
MW537.69 g/mol
LogP6.29
Rot. Bonds17

About 3-[[di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 20813455) has the molecular formula C27H48N5O4P and a molecular weight of 537.69 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
PubChem CID20813455
Molecular FormulaC27H48N5O4P
Molecular Weight537.69 g/mol
Exact Mass537.34
IUPAC Name3-[[di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
SMILESCCCCCCCNc1nc(=O)n(C2CC(OP(OCCC#N)N(C(C)C)C(C)C)C(CC)O2)cc1C
InChIInChI=1S/C27H48N5O4P/c1-8-10-11-12-13-16-29-26-22(7)19-31(27(33)30-26)25-18-24(23(9-2)35-25)36-37(34-17-14-15-28)32(20(3)4)21(5)6/h19-21,23-25H,8-14,16-18H2,1-7H3,(H,29,30,33)
InChIKeyUNACFZCANLNKMC-UHFFFAOYSA-N
XLogP6.29
TPSA101.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile (CID 20813455) is 3-[[di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile is CCCCCCCNc1nc(=O)n(C2CC(OP(OCCC#N)N(C(C)C)C(C)C)C(CC)O2)cc1C.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?
The InChIKey is UNACFZCANLNKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N5O4P/c1-8-10-11-12-13-16-29-26-22(7)19-31(27(33)30-26)25-18-24(23(9-2)35-25)36-37(34-17-14-15-28)32(20(3)4)21(5)6/h19-21,23-25H,8-14,16-18H2,1-7H3,(H,29,30,33).
What are the key properties of 3-[[di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 537.69 g/mol, XLogP of 6.29, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[2-ethyl-5-[4-(heptylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 20813455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).