(5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C20H29N5O — CID 97360412

IUPAC(5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCN1CC[C@@]2(CN(c3ncccn3)CC23CCN(CC2CC2)CC3)C1=O
InChIInChI=1S/C20H29N5O/c1-23-10-7-20(17(23)26)15-25(18-21-8-2-9-22-18)14-19(20)5-11-24(12-6-19)13-16-3-4-16/h2,8-9,16H,3-7,10-15H2,1H3/t20-/m1/s1
InChIKeyPHHXXBDAMUJMGK-HXUWFJFHSA-N
MW355.49 g/mol
LogP1.64
Rot. Bonds3

About (5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97360412) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is (5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97360412
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name(5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCN1CC[C@@]2(CN(c3ncccn3)CC23CCN(CC2CC2)CC3)C1=O
InChIInChI=1S/C20H29N5O/c1-23-10-7-20(17(23)26)15-25(18-21-8-2-9-22-18)14-19(20)5-11-24(12-6-19)13-16-3-4-16/h2,8-9,16H,3-7,10-15H2,1H3/t20-/m1/s1
InChIKeyPHHXXBDAMUJMGK-HXUWFJFHSA-N
XLogP1.64
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360418
(5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360415
3-methyl-4-oxo-N-propan-2-yl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 131660778
3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155835384
(5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360392
(5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360396
(5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360469
3-methyl-9-(pyridine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155841325
(5R)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane
CID 97370560
3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 171673167
(5S)-9-(cyclopropylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane
CID 95715641
8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900

Frequently Asked Questions

What is the IUPAC name of (5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97360412) is (5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CN1CC[C@@]2(CN(c3ncccn3)CC23CCN(CC2CC2)CC3)C1=O.
What is the InChIKey of (5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is PHHXXBDAMUJMGK-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H29N5O/c1-23-10-7-20(17(23)26)15-25(18-21-8-2-9-22-18)14-19(20)5-11-24(12-6-19)13-16-3-4-16/h2,8-9,16H,3-7,10-15H2,1H3/t20-/m1/s1.
What are the key properties of (5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 355.49 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97360412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).